Final Magnetic Moment0.007 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-0.809 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density7.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTaSe2 |
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*
|
SubclassificationESFD†
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Crossing TypePoint
|
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.000 | 198.8 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.000 | 31.4 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.001 | 198.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.001 | 198.8 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.003 | 198.8 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.008 | 136.0 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.008 | 198.8 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 1> | 0.009 | 154.1 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.013 | 324.3 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 0.013 | 251.4 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 0.014 | 87.1 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.014 | 209.2 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 0.016 | 150.9 |
LiNbO3 (mp-3731) | <1 1 0> | <1 1 0> | 0.016 | 261.3 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 0.016 | 125.5 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.017 | 219.7 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.017 | 198.8 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 0.021 | 251.1 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.024 | 167.4 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 1> | 0.025 | 154.1 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 0.027 | 251.4 |
PbS (mp-21276) | <1 0 0> | <1 1 1> | 0.028 | 175.5 |
WSe2 (mp-1821) | <1 1 1> | <1 0 1> | 0.030 | 256.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 0.032 | 201.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.034 | 136.0 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.038 | 125.5 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.039 | 125.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.046 | 219.7 |
GaSe (mp-1943) | <1 0 0> | <1 1 1> | 0.046 | 263.2 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.047 | 219.7 |
C (mp-48) | <1 0 0> | <1 0 1> | 0.050 | 256.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 0.055 | 150.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.057 | 198.8 |
Al (mp-134) | <1 1 0> | <1 0 0> | 0.058 | 201.2 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 0.058 | 256.8 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.060 | 198.8 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.061 | 198.8 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 0.061 | 345.2 |
LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | 0.065 | 345.2 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.088 | 251.4 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.090 | 198.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.102 | 198.8 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 0.107 | 292.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 0.117 | 324.3 |
Al2O3 (mp-1143) | <1 0 1> | <0 0 1> | 0.133 | 334.7 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.135 | 198.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.142 | 201.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.146 | 136.0 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 0.148 | 251.1 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 0 0> | 0.162 | 150.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
137 | 47 | -0 | 0 | 0 | 0 |
47 | 137 | -0 | 0 | 0 | 0 |
-0 | -0 | 3 | 0 | 0 | 0 |
0 | 0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 1 | 0 |
0 | 0 | 0 | 0 | 0 | 45 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.3 | -2.9 | 0.9 | 0 | 0 | 0 |
-2.9 | 8.3 | 0.9 | 0 | 0 | 0 |
0.9 | 0.9 | 361.9 | 0 | 0 | 0 |
0 | 0 | 0 | 1119.1 | 0 | 0 |
0 | 0 | 0 | 0 | 1119.1 | 0 |
0 | 0 | 0 | 0 | 0 | 22.4 |
Shear Modulus GV25 GPa |
Bulk Modulus KV41 GPa |
Shear Modulus GR2 GPa |
Bulk Modulus KR3 GPa |
Shear Modulus GVRH13 GPa |
Bulk Modulus KVRH22 GPa |
Elastic Anisotropy77.56 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Te8Mo3W (mp-1030331) | 0.3826 | 0.006 | 3 |
Te8Mo3W (mp-1030155) | 0.3816 | 0.006 | 3 |
Te4MoW (mp-1030106) | 0.3808 | 0.013 | 3 |
Te4MoW (mp-1029256) | 0.3824 | 0.013 | 3 |
Te4MoW (mp-1028594) | 0.3834 | 0.013 | 3 |
MoWSe3S (mp-1030535) | 0.3912 | 0.113 | 4 |
MoWSe3S (mp-1030513) | 0.3960 | 0.096 | 4 |
Mo3W(Se3S)2 (mp-1027729) | 0.3945 | 0.056 | 4 |
Mo3W(Se3S)2 (mp-1080150) | 0.3864 | 0.073 | 4 |
MoW(SeS)2 (mp-1080170) | 0.3884 | 0.060 | 4 |
TaSe2 (mp-637232) | 0.0084 | 0.005 | 2 |
NbSe2 (mp-7597) | 0.0634 | 0.001 | 2 |
NbSe2 (mp-2207) | 0.0203 | 0.002 | 2 |
TaSe2 (mp-1001742) | 0.0461 | 0.000 | 2 |
NbSe2 (mp-1072113) | 0.0475 | 0.003 | 2 |
Te2Mo3W(Se2S)2 (mp-1030575) | 0.4951 | 0.087 | 5 |
Te4Mo3W(SeS)2 (mp-1030450) | 0.4882 | 0.082 | 5 |
Te4Mo3W(SeS)2 (mp-1030284) | 0.4899 | 0.098 | 5 |
Te2MoWSeS (mp-1029213) | 0.4897 | 0.083 | 5 |
Te4MoW3(SeS)2 (mp-1028626) | 0.4944 | 0.111 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv Se |
Final Energy/Atom-7.0924 eV |
Corrected Energy-42.5545 eV
-42.5545 eV = -42.5545 eV (uncorrected energy)
|
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)