Final Magnetic Moment0.001 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-1.216 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.083 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. |
Density6.55 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 MauguinP6m2 [187] |
HallP 6 2 |
Point Group6m2 |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationESFD†
|
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%)
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] |
---|---|---|---|---|
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.002 | 66.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.002 | 114.4 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.002 | 114.4 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.004 | 22.1 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.008 | 114.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.009 | 38.1 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 0.010 | 267.0 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.011 | 66.8 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.012 | 44.1 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.013 | 319.9 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.014 | 181.2 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.014 | 55.2 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 0.016 | 132.4 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.022 | 44.1 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.025 | 9.5 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.025 | 9.5 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.029 | 143.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.029 | 66.8 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.034 | 66.8 |
Al2O3 (mp-1143) | <1 1 0> | <1 0 1> | 0.037 | 218.7 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.042 | 66.8 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.046 | 238.4 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 0.050 | 228.9 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 0.050 | 95.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.054 | 38.1 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.055 | 66.8 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.059 | 275.8 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 1> | 0.064 | 72.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.072 | 66.8 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.072 | 124.0 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.078 | 55.2 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 0.079 | 189.6 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.082 | 99.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.085 | 28.6 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 0.092 | 176.5 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 0.103 | 114.4 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 0.108 | 88.3 |
ZnO (mp-2133) | <1 0 0> | <1 0 1> | 0.109 | 87.5 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 0.113 | 152.6 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 0.119 | 291.7 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 0.122 | 152.6 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.123 | 143.4 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 0.127 | 95.4 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 0.128 | 209.8 |
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 0.129 | 99.3 |
Ge (mp-32) | <1 0 0> | <1 1 0> | 0.137 | 133.8 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.145 | 275.8 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 0.146 | 209.8 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.148 | 124.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.150 | 28.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
279 | 110 | 123 | 0 | 0 | 0 |
110 | 279 | 123 | 0 | 0 | 0 |
123 | 123 | 363 | 0 | 0 | 0 |
0 | 0 | 0 | 105 | 0 | 0 |
0 | 0 | 0 | 0 | 105 | 0 |
0 | 0 | 0 | 0 | 0 | 84 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.6 | -1.3 | -1.1 | 0 | 0 | 0 |
-1.3 | 4.6 | -1.1 | 0 | 0 | 0 |
-1.1 | -1.1 | 3.5 | 0 | 0 | 0 |
0 | 0 | 0 | 9.5 | 0 | 0 |
0 | 0 | 0 | 0 | 9.5 | 0 |
0 | 0 | 0 | 0 | 0 | 11.9 |
Shear Modulus GV96 GPa |
Bulk Modulus KV181 GPa |
Shear Modulus GR95 GPa |
Bulk Modulus KR178 GPa |
Shear Modulus GVRH96 GPa |
Bulk Modulus KVRH180 GPa |
Elastic Anisotropy0.09 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NaNbSe2 (mp-7939) | 0.6790 | 0.000 | 3 |
LiNbS2 (mp-7936) | 0.6528 | 0.000 | 3 |
LiNbSe2 (mp-1025496) | 0.5814 | 0.000 | 3 |
Ca3SiBr2 (mp-567974) | 0.6146 | 0.276 | 3 |
FeWN2 (mp-29076) | 0.6014 | 0.290 | 3 |
NbTe (mp-982779) | 0.0258 | 0.269 | 2 |
TiO (mp-755264) | 0.0106 | 0.098 | 2 |
WN (mp-991) | 0.0534 | 0.288 | 2 |
BOs (mp-997617) | 0.0454 | 0.000 | 2 |
MoN (mp-13036) | 0.0719 | 0.089 | 2 |
Na (mp-999501) | 0.7271 | 0.114 | 1 |
Xe (mp-979286) | 0.7197 | 0.006 | 1 |
N2 (mp-1061298) | 0.1886 | 0.000 | 1 |
Li (mp-604313) | 0.5981 | 0.262 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv S |
Final Energy/Atom-8.0033 eV |
Corrected Energy-16.6700 eV
-16.6700 eV = -16.0066 eV (uncorrected energy) - 0.6635 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)