Final Magnetic Moment0.165 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-1.417 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.039 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. |
Density3.95 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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] |
---|---|---|---|---|
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.001 | 158.3 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.009 | 188.0 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.013 | 203.0 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.014 | 158.3 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.023 | 306.8 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 1> | 0.024 | 205.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 0.027 | 346.4 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.032 | 306.8 |
BN (mp-984) | <1 0 1> | <1 0 1> | 0.039 | 205.2 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 0.047 | 117.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.056 | 29.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.056 | 69.3 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.057 | 69.3 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.064 | 69.3 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.065 | 207.8 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 0.084 | 346.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.088 | 203.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.095 | 188.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.095 | 69.3 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 0.124 | 277.1 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.130 | 29.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.140 | 247.4 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 0.144 | 267.2 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 0.145 | 148.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 0.151 | 168.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 0.153 | 247.4 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 0.161 | 346.4 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 0> | 0.171 | 117.2 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.171 | 178.1 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.172 | 69.3 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 0.175 | 247.4 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 0.177 | 277.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.182 | 117.2 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 0.190 | 346.4 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.195 | 158.3 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 0.198 | 277.1 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 0.198 | 277.1 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.199 | 108.9 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 0.199 | 117.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 0.200 | 197.9 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.204 | 69.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.204 | 158.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.211 | 118.7 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.214 | 188.0 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 0.218 | 128.6 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 0.221 | 247.4 |
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 0.223 | 203.0 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 0.228 | 306.8 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 0.230 | 277.1 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.231 | 234.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
133 | 33 | 1 | 0 | 0 | 0 |
33 | 133 | 1 | -0 | 0 | 0 |
1 | 1 | 8 | 0 | 0 | 0 |
0 | -0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 1 | 0 |
0 | 0 | 0 | 0 | 0 | 50 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.1 | -2 | -1.1 | -4.2 | 0 | 0 |
-2 | 8.1 | -1.1 | 4.2 | 0 | 0 |
-1.1 | -1.1 | 122.9 | 0 | 0 | 0 |
-4.2 | 4.2 | 0 | 1388.8 | 0 | 0 |
0 | 0 | 0 | 0 | 1388.8 | -8.5 |
0 | 0 | 0 | 0 | -8.5 | 20.1 |
Shear Modulus GV26 GPa |
Bulk Modulus KV38 GPa |
Shear Modulus GR2 GPa |
Bulk Modulus KR8 GPa |
Shear Modulus GVRH14 GPa |
Bulk Modulus KVRH23 GPa |
Elastic Anisotropy77.03 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NbIrS4 (mp-33670) | 0.3310 | 0.103 | 3 |
Nb9IrSe20 (mp-675290) | 0.2737 | 0.043 | 3 |
ZrTiTe4 (mp-8677) | 0.2315 | 0.012 | 3 |
TiNbS4 (mp-34289) | 0.2028 | 0.019 | 3 |
ZrTiSe4 (mp-570062) | 0.3059 | 0.022 | 3 |
SrLa6OsI12 (mp-567419) | 0.6964 | 0.000 | 4 |
NaLa6OsI12 (mp-569905) | 0.5971 | 0.000 | 4 |
Te6Mo3WS2 (mp-1030333) | 0.7280 | 0.095 | 4 |
Te3MoWS (mp-1029952) | 0.7283 | 0.103 | 4 |
Te6MoW3S2 (mp-1028767) | 0.7265 | 0.108 | 4 |
VS2 (mp-9561) | 0.1076 | 0.001 | 2 |
TaS2 (mp-1690) | 0.1359 | 0.022 | 2 |
TaS2 (mp-555037) | 0.0658 | 0.025 | 2 |
VS2 (mp-1013526) | 0.0617 | 0.003 | 2 |
TmI2 (mp-29671) | 0.1085 | 0.042 | 2 |
Te4Mo3W(SeS)2 (mp-1030284) | 0.7483 | 0.098 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv S |
Final Energy/Atom-7.0994 eV |
Corrected Energy-22.6251 eV
-22.6251 eV = -21.2981 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)
|
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)