Final Magnetic Moment0.020 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-0.810 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.031 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. |
Density5.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNbSe2 |
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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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] |
---|---|---|---|---|
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.000 | 136.9 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.001 | 168.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 0.002 | 206.0 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 0.002 | 126.4 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.002 | 200.1 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 0.003 | 231.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.005 | 221.2 |
ZrO2 (mp-2858) | <1 1 1> | <1 1 0> | 0.007 | 203.5 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.007 | 136.9 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 1> | 0.008 | 283.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 0.008 | 154.5 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.008 | 221.2 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.009 | 200.1 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 1> | 0.011 | 77.3 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.012 | 200.1 |
Ge (mp-32) | <1 1 0> | <1 0 1> | 0.012 | 283.3 |
Al (mp-134) | <1 1 0> | <1 0 1> | 0.012 | 206.0 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 0.016 | 117.5 |
MgO (mp-1265) | <1 0 0> | <1 1 1> | 0.016 | 126.1 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.018 | 200.1 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 0> | 0.018 | 211.5 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 0.021 | 305.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 0.022 | 283.3 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.023 | 200.1 |
WSe2 (mp-1821) | <1 0 0> | <1 1 0> | 0.024 | 203.5 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.024 | 200.1 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 0.025 | 122.1 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.025 | 31.6 |
MgF2 (mp-1249) | <1 1 1> | <1 1 0> | 0.025 | 122.1 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 1> | 0.026 | 283.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.027 | 136.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 0.033 | 283.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.033 | 200.1 |
PbS (mp-21276) | <1 0 0> | <1 1 1> | 0.033 | 252.3 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.033 | 210.7 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 1> | 0.034 | 283.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 0.034 | 283.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 0.035 | 84.1 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.035 | 203.5 |
C (mp-48) | <1 1 0> | <1 0 1> | 0.039 | 231.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 0.042 | 164.5 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 0.042 | 305.5 |
C (mp-48) | <1 0 1> | <1 0 1> | 0.042 | 283.3 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 0.043 | 51.5 |
BN (mp-984) | <1 1 0> | <1 0 1> | 0.047 | 231.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 1> | 0.048 | 84.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 0.049 | 334.8 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 1> | 0.050 | 283.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 0.051 | 283.3 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 0> | 0.051 | 164.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
116 | 26 | 5 | -2 | 0 | 0 |
26 | 116 | 5 | 2 | 0 | 0 |
5 | 5 | 15 | 0 | 0 | 0 |
-2 | 2 | 0 | 4 | 0 | 0 |
0 | 0 | 0 | 0 | 4 | -2 |
0 | 0 | 0 | 0 | -2 | 45 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.3 | -2 | -2.3 | 5.3 | 0 | 0 |
-2 | 9.3 | -2.3 | -5.3 | 0 | 0 |
-2.3 | -2.3 | 66.8 | 0 | 0 | 0 |
5.3 | -5.3 | 0 | 281.2 | 0 | 0 |
0 | 0 | 0 | 0 | 281.2 | 10.5 |
0 | 0 | 0 | 0 | 10.5 | 22.7 |
Shear Modulus GV24 GPa |
Bulk Modulus KV35 GPa |
Shear Modulus GR7 GPa |
Bulk Modulus KR14 GPa |
Shear Modulus GVRH16 GPa |
Bulk Modulus KVRH25 GPa |
Elastic Anisotropy13.87 |
Poisson's Ratio0.24 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NbIrS4 (mp-33670) | 0.4836 | 0.103 | 3 |
Nb9IrSe20 (mp-675290) | 0.2799 | 0.043 | 3 |
ZrTiTe4 (mp-8677) | 0.3382 | 0.012 | 3 |
TiNbS4 (mp-34289) | 0.3807 | 0.019 | 3 |
BiTeI (mp-22965) | 0.4762 | 0.000 | 3 |
Te3MoWS (mp-1030419) | 0.7032 | 0.103 | 4 |
Te6Mo3WS2 (mp-1030333) | 0.7002 | 0.095 | 4 |
Te3MoWS (mp-1029952) | 0.7021 | 0.103 | 4 |
Te6MoW3S2 (mp-1028767) | 0.6997 | 0.108 | 4 |
Te3MoWS (mp-1028643) | 0.7004 | 0.103 | 4 |
NbTe2 (mp-1018150) | 0.1531 | 0.036 | 2 |
VTe2 (mp-1008626) | 0.1262 | 0.018 | 2 |
VSe2 (mp-684962) | 0.0786 | 0.000 | 2 |
TaSe2 (mp-11324) | 0.1011 | 0.026 | 2 |
TmI2 (mp-29671) | 0.1724 | 0.042 | 2 |
TeMoWSe2S (mp-1030578) | 0.7182 | 0.104 | 5 |
Te2Mo3W(Se2S)2 (mp-1030575) | 0.7171 | 0.087 | 5 |
TeMoWSe2S (mp-1028873) | 0.7174 | 0.120 | 5 |
Te2Mo3W(Se2S)2 (mp-1026990) | 0.7179 | 0.102 | 5 |
Te2Mo3W(Se2S)2 (mp-1030750) | 0.7181 | 0.102 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv Se |
Final Energy/Atom-6.5078 eV |
Corrected Energy-19.5234 eV
-19.5234 eV = -19.5234 eV (uncorrected energy)
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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)