Final Magnetic Moment0.000 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-1.233 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.066 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. |
Density6.56 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNb14S5 + Nb3S4 |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
C (mp-66) | <1 1 1> | <0 0 1> | 0.000 | 66.4 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.002 | 66.4 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.003 | 180.3 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.005 | 113.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.005 | 38.0 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.006 | 66.4 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.007 | 237.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.012 | 66.4 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.015 | 110.4 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 0.034 | 265.7 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.035 | 151.8 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 0.037 | 151.8 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.038 | 176.6 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.040 | 44.1 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.041 | 66.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.041 | 113.9 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 1> | 0.041 | 264.3 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.042 | 113.9 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 0.042 | 168.2 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.052 | 28.5 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.052 | 44.1 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 0.055 | 94.9 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 0.061 | 322.6 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 0.063 | 256.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.064 | 38.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 0.065 | 227.7 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.070 | 66.4 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.077 | 180.3 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 1> | 0.086 | 264.3 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 0.091 | 208.7 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 0.093 | 88.3 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.099 | 9.5 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.101 | 9.5 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 0.109 | 94.9 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.115 | 110.4 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.117 | 66.4 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.120 | 198.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.122 | 28.5 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.128 | 199.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 0.128 | 94.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 0.135 | 264.9 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.141 | 88.3 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 0.143 | 227.7 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.150 | 9.5 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 0.156 | 227.7 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 0.169 | 192.2 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.182 | 123.3 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.193 | 353.2 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 0.193 | 151.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.194 | 66.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
252 | 131 | 133 | 0 | 0 | 0 |
131 | 252 | 133 | 0 | 0 | 0 |
133 | 133 | 342 | 0 | 0 | 0 |
0 | 0 | 0 | 161 | 0 | 0 |
0 | 0 | 0 | 0 | 161 | 0 |
0 | 0 | 0 | 0 | 0 | 61 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.9 | -2.3 | -1.4 | 0 | 0 | 0 |
-2.3 | 5.9 | -1.4 | 0 | 0 | 0 |
-1.4 | -1.4 | 4 | 0 | 0 | 0 |
0 | 0 | 0 | 6.2 | 0 | 0 |
0 | 0 | 0 | 0 | 6.2 | 0 |
0 | 0 | 0 | 0 | 0 | 16.5 |
Shear Modulus GV106 GPa |
Bulk Modulus KV182 GPa |
Shear Modulus GR88 GPa |
Bulk Modulus KR179 GPa |
Shear Modulus GVRH97 GPa |
Bulk Modulus KVRH180 GPa |
Elastic Anisotropy1.07 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mn2SbTe (mp-675433) | 0.3511 | 0.266 | 3 |
LiNbSe2 (mp-1025496) | 0.3713 | 0.000 | 3 |
LiTiS2 (mp-9615) | 0.4450 | 0.000 | 3 |
LiZrSe2 (mp-1001615) | 0.4321 | 0.000 | 3 |
LiRuO2 (mp-28254) | 0.4122 | 0.088 | 3 |
Li8Cr(FeO4)3 (mp-767681) | 0.6712 | 1.300 | 4 |
Li8TiMn3O12 (mp-767679) | 0.6873 | 0.088 | 4 |
Li8Mn(FeO4)3 (mp-766973) | 0.6752 | 0.073 | 4 |
Na2Li(NiO2)3 (mp-773956) | 0.7228 | 0.031 | 4 |
Li8Mn3CrO12 (mp-765119) | 0.6735 | 0.107 | 4 |
TiSe (mp-568789) | 0.0537 | 0.040 | 2 |
TiSe (mp-10027) | 0.0147 | 0.265 | 2 |
TaN (mp-570604) | 0.0321 | 0.242 | 2 |
TcN (mp-999117) | 0.0530 | 0.134 | 2 |
NbN (mp-999357) | 0.0481 | 0.156 | 2 |
Na (mp-999501) | 0.3540 | 0.114 | 1 |
Xe (mp-979286) | 0.5174 | 0.006 | 1 |
N2 (mp-1061298) | 0.5540 | 0.000 | 1 |
Te (mp-570459) | 0.7232 | 0.044 | 1 |
Li (mp-604313) | 0.7381 | 0.262 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv S |
Final Energy/Atom-8.0203 eV |
Corrected Energy-33.4083 eV
-33.4083 eV = -32.0813 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)