Final Magnetic Moment0.013 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-1.491 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 eVThe 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. |
Density6.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA 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. |
Hermann MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.000 | 183.8 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.000 | 183.8 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.003 | 125.8 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.005 | 229.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.006 | 183.8 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 0.007 | 125.8 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.008 | 183.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.009 | 116.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.010 | 154.8 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.010 | 67.7 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 0.012 | 116.1 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.012 | 299.9 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.013 | 154.8 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 0.014 | 229.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.018 | 29.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 0.019 | 138.0 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.019 | 116.1 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 0.022 | 154.8 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.024 | 125.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.035 | 183.8 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 0.039 | 229.9 |
MoSe2 (mp-1634) | <1 0 1> | <0 0 1> | 0.041 | 261.2 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.042 | 184.0 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.043 | 232.2 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.043 | 229.9 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 0.046 | 321.9 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 0.048 | 241.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.048 | 232.2 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.050 | 154.8 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 0.052 | 212.8 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.054 | 67.7 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 0.060 | 184.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 0.060 | 270.9 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.060 | 309.5 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 0.061 | 92.0 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 0.061 | 96.7 |
LaF3 (mp-905) | <1 0 0> | <1 0 1> | 0.063 | 329.0 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.064 | 9.7 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.066 | 9.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.067 | 232.2 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.071 | 309.5 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 0.072 | 87.1 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.075 | 203.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.077 | 67.7 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.084 | 183.8 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 0.087 | 184.0 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.091 | 67.7 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 0.097 | 184.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.097 | 38.7 |
C (mp-66) | <1 1 0> | <1 0 1> | 0.103 | 141.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
172 | 59 | 1 | 0 | 0 | 0 |
59 | 172 | 1 | 0 | 0 | 0 |
1 | 1 | 6 | 0 | 0 | 0 |
0 | 0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 1 | 0 |
0 | 0 | 0 | 0 | 0 | 56 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.6 | -2.3 | -0.7 | 0 | 0 | 0 |
-2.3 | 6.6 | -0.7 | 0 | 0 | 0 |
-0.7 | -0.7 | 175.6 | 0 | 0 | 0 |
0 | 0 | 0 | 843.8 | 0 | 0 |
0 | 0 | 0 | 0 | 843.8 | 0 |
0 | 0 | 0 | 0 | 0 | 17.8 |
Shear Modulus GV31 GPa |
Bulk Modulus KV52 GPa |
Shear Modulus GR3 GPa |
Bulk Modulus KR6 GPa |
Shear Modulus GVRH17 GPa |
Bulk Modulus KVRH29 GPa |
Elastic Anisotropy64.09 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MoWS4 (mp-1030119) | 0.3429 | 0.002 | 3 |
MoW3S8 (mp-1029246) | 0.3440 | 0.002 | 3 |
MoWS4 (mp-1027335) | 0.3468 | 0.002 | 3 |
MoW3S8 (mp-1027273) | 0.3472 | 0.002 | 3 |
Mo3WS8 (mp-1027645) | 0.3462 | 0.002 | 3 |
MoWSe3S (mp-1030535) | 0.3632 | 0.113 | 4 |
Mo2W(Se2S)2 (mp-1025748) | 0.3669 | 0.073 | 4 |
Mo3W(Se3S)2 (mp-1027729) | 0.3631 | 0.056 | 4 |
Mo3W(Se3S)2 (mp-1080150) | 0.3588 | 0.073 | 4 |
MoW(SeS)2 (mp-1080170) | 0.3660 | 0.060 | 4 |
TaSe2 (mp-1019276) | 0.1164 | 0.004 | 2 |
NbS2 (mp-1077440) | 0.0435 | 0.000 | 2 |
NbS2 (mp-10033) | 0.0764 | 0.000 | 2 |
NbS2 (mp-1062153) | 0.0282 | 0.004 | 2 |
TaS2 (mp-1062998) | 0.1127 | 0.000 | 2 |
Te4Mo3W(SeS)2 (mp-1030450) | 0.4752 | 0.082 | 5 |
Te4Mo3W(SeS)2 (mp-1030404) | 0.4820 | 0.116 | 5 |
Te4Mo3W(SeS)2 (mp-1030284) | 0.4766 | 0.098 | 5 |
Te2MoWSeS (mp-1029213) | 0.4778 | 0.083 | 5 |
Te2MoWSeS (mp-1028471) | 0.4824 | 0.138 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv S |
Final Energy/Atom-7.7587 eV |
Corrected Energy-49.2060 eV
-49.2060 eV = -46.5521 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)
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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)