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material

TbS

ID:

mp-1610

DOI:

10.17188/1191564

BibTeX Citation

Tags: Terbium sulfide (1/1)

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
NM
Formation Energy / Atom
-2.338 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
7.41 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.000 eV

In general,band gaps computed with common exchange-correlation functionals such as the LDA andGGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 43604 fromTopological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see thewiki for more info.

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM:0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate materialsubstrate orientationfilm orientationMCIA† [Å2]
LaAlO3 (mp-2920)<1 0 0><1 0 0>215.9
LaAlO3 (mp-2920)<1 0 1><1 0 0>154.2
LaAlO3 (mp-2920)<0 0 1><1 0 0>154.2
AlN (mp-661)<1 0 1><1 1 0>218.1
CeO2 (mp-20194)<1 1 1><1 1 1>53.4
GaAs (mp-2534)<1 0 0><1 0 0>277.5
AlN (mp-661)<0 0 1><1 0 0>154.2
AlN (mp-661)<1 1 0><1 1 0>218.1
CeO2 (mp-20194)<1 0 0><1 0 0>30.8
CeO2 (mp-20194)<1 1 0><1 1 0>43.6
BaF2 (mp-1029)<1 0 0><1 0 0>154.2
GaN (mp-804)<0 0 1><1 0 0>215.9
GaN (mp-804)<1 0 1><1 0 0>339.2
GaN (mp-804)<1 1 0><1 1 0>87.2
GaN (mp-804)<1 1 1><1 1 0>305.3
BaF2 (mp-1029)<1 1 0><1 1 0>174.4
BaF2 (mp-1029)<1 1 1><1 1 1>213.7
GaN (mp-804)<1 0 0><1 0 0>246.7
SiO2 (mp-6930)<1 1 0><1 0 0>246.7
SiO2 (mp-6930)<1 0 0><1 1 0>218.1
KCl (mp-23193)<1 1 0><1 1 0>174.4
KCl (mp-23193)<1 1 1><1 1 1>213.7
DyScO3 (mp-31120)<0 0 1><1 1 0>130.8
DyScO3 (mp-31120)<0 1 1><1 0 0>215.9
DyScO3 (mp-31120)<0 1 0><1 1 0>43.6
ZnSe (mp-1190)<1 0 0><1 0 0>277.5
KTaO3 (mp-3614)<1 0 0><1 1 1>160.2
DyScO3 (mp-31120)<1 0 0><1 0 0>308.4
DyScO3 (mp-31120)<1 1 0><1 0 0>61.7
InAs (mp-20305)<1 0 0><1 0 0>154.2
CdS (mp-672)<1 1 1><1 1 0>261.7
KTaO3 (mp-3614)<1 1 0><1 0 0>154.2
KTaO3 (mp-3614)<1 1 1><1 0 0>215.9
CdS (mp-672)<0 0 1><1 1 0>305.3
CdS (mp-672)<1 0 0><1 1 0>305.3
CdS (mp-672)<1 0 1><1 1 0>218.1
LiF (mp-1138)<1 1 0><1 1 0>261.7
LiF (mp-1138)<1 0 0><1 0 0>154.2
YVO4 (mp-19133)<0 0 1><1 0 0>246.7
TePb (mp-19717)<1 1 0><1 1 0>174.4
TePb (mp-19717)<1 1 1><1 1 1>213.7
Te2Mo (mp-602)<0 0 1><1 0 0>277.5
Te2Mo (mp-602)<1 0 1><1 0 0>277.5
Ag (mp-124)<1 0 0><1 0 0>154.2
Ag (mp-124)<1 1 0><1 1 0>261.7
Ag (mp-124)<1 1 1><1 1 1>213.7
Bi2Te3 (mp-34202)<0 0 1><1 0 0>154.2
GaSe (mp-1943)<1 0 0><1 0 0>277.5
GaSe (mp-1943)<1 0 1><1 0 0>277.5
BN (mp-984)<0 0 1><1 1 1>213.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij(GPa)
2263232000
3222632000
3232226000
0001800
0000180
0000018
Compliance Tensor Sij(10-12Pa-1)
4.6-0.6-0.6000
-0.64.6-0.6000
-0.6-0.64.6000
0005600
0000560
0000056
Shear Modulus GV
49 GPa
Bulk Modulus KV
96 GPa
Shear Modulus GR
26 GPa
Bulk Modulus KR
96 GPa
Shear Modulus GVRH
38 GPa
Bulk Modulus KVRH
96 GPa
Elastic Anisotropy
4.34
Poisson's Ratio
0.33

Similar Structuresbeta feature

Explanation of dissimilarity measure:Documentation.
materialdissimilarityEhull# of elements
Sr4SO3 (mp-1079788)0.00000.2003
BaSr3O4 (mp-984729)0.00000.0443
ScH4Pd3 (mp-981386)0.00000.0393
Sr3CdO4 (mp-981103)0.00000.0193
SrCa3O4 (mp-978844)0.00000.0403
PuO (mp-806)0.00000.0952
TbP (mp-645)0.00000.0002
HoBi (mp-22866)0.00000.0002
SeS (mp-2559)0.00000.3852
ZrS (mp-1925)0.00000.0922
As (mp-10)0.00000.1261
Sc (mp-1008681)0.00000.7191
Ca (mp-10683)0.00000.3931
C (mp-998866)0.00002.7631
Sb (mp-133)0.00000.0511
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75).Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW:Tb_3 S
Final Energy/Atom
-6.3921 eV
Corrected Energy
-13.2873 eV
Uncorrected energy = -12.7843 eV Composition-based energy adjustment (-0.503 eV/atom x 1.0 atoms) = -0.5030 eV Corrected energy = -13.2873 eV

Energy Corrections

For more detail, pelase see the Total Energy Adjustments section of our Calculations Guide.

MP2020 anion correction (S)

Composition-based energy adjustment (-0.503 eV/atom x 1.0 atoms)

Detailed input parameters and outputs for all calculations

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Tasks (calculations) withbold text have the lowestfinal energy per atom output amongst all tasks with the same task type for this material. These "blessed" tasks are used for higher-level analysis. The VASP user-specific input and output files for these "blessed" tasks can be downloaded from NOMAD.NOMAD is an open material science data sharing platform followingFAIR principles. Researcher can upload and downloadCC-BY licensed files from all important computational materials-science codes.
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BibTex Citation

ICSD IDs
  • 43604
  • 651125
  • 52435
    Submitted by
    User remarks:
    • Terbium sulfide (1/1)

    Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)

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