Final Magnetic Moment0.964 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.448 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.008 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. |
Density1.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNbS2 |
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 MauguinFmm2 [42] |
HallF 2 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.003 | 136.8 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.006 | 136.8 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.009 | 136.8 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 0.009 | 273.5 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.027 | 156.3 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.031 | 136.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.032 | 156.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.034 | 117.2 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 0.038 | 254.0 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.047 | 156.3 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.049 | 156.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.054 | 156.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.066 | 371.2 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.073 | 117.2 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 0.090 | 175.8 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 0.094 | 175.8 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.100 | 156.3 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 0.101 | 78.2 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.102 | 254.0 |
C (mp-48) | <1 1 0> | <0 0 1> | 0.110 | 332.2 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 0.115 | 175.8 |
WSe2 (mp-1821) | <1 0 0> | <0 1 0> | 0.121 | 148.7 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 0.128 | 97.7 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 0.132 | 312.6 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 0.139 | 117.2 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 0.141 | 312.6 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 0.142 | 273.5 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 0.144 | 273.5 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 0.147 | 273.5 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 0.154 | 156.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.158 | 58.6 |
Ga2O3 (mp-886) | <1 1 0> | <0 0 1> | 0.161 | 293.1 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 0.165 | 214.9 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 0.168 | 254.0 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.173 | 254.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.176 | 136.8 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.184 | 234.5 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.184 | 371.2 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.185 | 312.6 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.185 | 156.3 |
Ge (mp-32) | <1 1 0> | <0 0 1> | 0.186 | 234.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 0.187 | 234.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 0.189 | 97.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 0.202 | 234.5 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.213 | 312.6 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 0.227 | 273.5 |
Au (mp-81) | <1 1 0> | <0 0 1> | 0.230 | 97.7 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.238 | 136.8 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 0.241 | 332.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 0.243 | 273.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
47 | 0 | 18 | 0 | 0 | 0 |
0 | -0 | -0 | 0 | 0 | 0 |
18 | -0 | 48 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 14 | 0 |
0 | 0 | 0 | 0 | 0 | -0 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
24.4 | 13.3 | -9 | 0 | 0 | 0 |
13.3 | -2421.9 | -8.9 | 0 | 0 | 0 |
-9 | -8.9 | 24.2 | 0 | 0 | 0 |
0 | 0 | 0 | 4973.1 | 0 | 0 |
0 | 0 | 0 | 0 | 70.2 | 0 |
0 | 0 | 0 | 0 | 0 | -15005.8 |
Shear Modulus GV8 GPa |
Bulk Modulus KV14 GPa |
Shear Modulus GR-0 GPa |
Bulk Modulus KR-0 GPa |
Shear Modulus GVRH4 GPa |
Bulk Modulus KVRH7 GPa |
Elastic Anisotropy-145.63 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mo(WS3)2 (mp-1026034) | 0.3512 | 0.002 | 3 |
Mo2WS6 (mp-1025922) | 0.3535 | 0.002 | 3 |
Mo2WS6 (mp-1025911) | 0.3544 | 0.002 | 3 |
Mo(WS3)2 (mp-1025689) | 0.3580 | 0.002 | 3 |
MoWS4 (mp-1023954) | 0.3295 | 0.002 | 3 |
Mo2W(SeS2)2 (mp-1025948) | 0.4164 | 0.043 | 4 |
Mo2W(SeS2)2 (mp-1025896) | 0.4176 | 0.066 | 4 |
MoW2(SeS2)2 (mp-1025663) | 0.4131 | 0.043 | 4 |
MoW(SeS)2 (mp-1023955) | 0.3987 | 0.059 | 4 |
MoW(SeS)2 (mp-1023930) | 0.4060 | 0.093 | 4 |
TaS2 (mp-1411) | 0.2155 | 0.004 | 2 |
MoS2 (mp-1023924) | 0.1843 | 0.002 | 2 |
WS2 (mp-1023937) | 0.2094 | 0.002 | 2 |
NbS2 (mp-1874) | 0.0983 | 0.008 | 2 |
NbS2 (mp-2648) | 0.2167 | 0.007 | 2 |
Te4Mo3W(SeS)2 (mp-1030338) | 0.5560 | 0.097 | 5 |
TeMoWSe2S (mp-1029116) | 0.5558 | 0.104 | 5 |
TeMoWSe2S (mp-1027138) | 0.5507 | 0.120 | 5 |
Te2Mo3W(Se2S)2 (mp-1027137) | 0.5486 | 0.103 | 5 |
Te2Mo3W(Se2S)2 (mp-1030827) | 0.5504 | 0.087 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv S |
Final Energy/Atom-7.1304 eV |
Corrected Energy-22.7180 eV
-22.7180 eV = -21.3911 eV (uncorrected energy) - 1.3269 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)