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-0.263 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.288 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. |
Density15.77 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToW2N3 + W |
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†
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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] |
---|---|---|---|---|
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.008 | 136.1 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.018 | 28.7 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.018 | 28.7 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 0.045 | 229.2 |
ZrO2 (mp-2858) | <1 0 1> | <1 1 1> | 0.051 | 129.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.063 | 50.1 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.085 | 142.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.085 | 28.7 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.088 | 66.9 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.089 | 21.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.096 | 16.7 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 0.096 | 188.3 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.097 | 217.3 |
LiAlO2 (mp-3427) | <1 0 1> | <1 1 1> | 0.097 | 129.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.103 | 179.1 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.106 | 222.1 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 0.107 | 114.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.111 | 93.1 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.117 | 209.1 |
SiC (mp-7631) | <1 1 1> | <1 0 1> | 0.123 | 165.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 0.126 | 192.4 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.134 | 217.3 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.136 | 108.7 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 1> | 0.149 | 198.2 |
CaF2 (mp-2741) | <1 1 0> | <1 0 0> | 0.155 | 301.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 0.156 | 214.9 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.161 | 93.1 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.162 | 33.5 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 0.165 | 301.1 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.171 | 133.8 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 0.171 | 86.0 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 0.183 | 275.3 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.198 | 217.3 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 0.198 | 229.2 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 0.225 | 229.2 |
YVO4 (mp-19133) | <1 1 1> | <1 0 1> | 0.250 | 165.2 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.261 | 28.7 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 1> | 0.262 | 88.1 |
LaF3 (mp-905) | <1 0 1> | <1 0 0> | 0.270 | 142.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.288 | 33.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.294 | 93.1 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 0.295 | 229.2 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 0.302 | 246.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 0.306 | 114.6 |
MgF2 (mp-1249) | <1 1 0> | <1 0 1> | 0.314 | 165.2 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 0> | 0.322 | 234.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.322 | 21.5 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.325 | 114.6 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.337 | 214.9 |
TiO2 (mp-390) | <1 1 1> | <1 0 0> | 0.349 | 267.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
634 | 196 | 261 | 0 | 0 | 0 |
196 | 634 | 261 | 0 | 0 | 0 |
261 | 261 | 683 | 0 | 0 | 0 |
0 | 0 | 0 | 92 | 0 | 0 |
0 | 0 | 0 | 0 | 92 | 0 |
0 | 0 | 0 | 0 | 0 | 219 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
1.9 | -0.3 | -0.6 | 0 | 0 | 0 |
-0.3 | 1.9 | -0.6 | 0 | 0 | 0 |
-0.6 | -0.6 | 1.9 | 0 | 0 | 0 |
0 | 0 | 0 | 10.8 | 0 | 0 |
0 | 0 | 0 | 0 | 10.8 | 0 |
0 | 0 | 0 | 0 | 0 | 4.6 |
Shear Modulus GV163 GPa |
Bulk Modulus KV376 GPa |
Shear Modulus GR139 GPa |
Bulk Modulus KR374 GPa |
Shear Modulus GVRH151 GPa |
Bulk Modulus KVRH375 GPa |
Elastic Anisotropy0.88 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NaNbSe2 (mp-7939) | 0.6686 | 0.000 | 3 |
NaNbS2 (mp-7937) | 0.6837 | 0.000 | 3 |
LiNbSe2 (mp-1025496) | 0.6108 | 0.000 | 3 |
Ca3SiBr2 (mp-567974) | 0.6231 | 0.276 | 3 |
FeWN2 (mp-29076) | 0.6334 | 0.290 | 3 |
NbTe (mp-982779) | 0.0789 | 0.269 | 2 |
TiO (mp-755264) | 0.0543 | 0.098 | 2 |
TcB (mp-1002188) | 0.0614 | 0.103 | 2 |
TaS (mp-10628) | 0.0232 | 0.221 | 2 |
NbS (mp-2243) | 0.0534 | 0.083 | 2 |
Xe (mp-979286) | 0.7238 | 0.006 | 1 |
N2 (mp-1061298) | 0.2416 | 0.000 | 1 |
Li (mp-604313) | 0.6293 | 0.262 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: W_pv N |
Final Energy/Atom-10.7178 eV |
Corrected Energy-21.4356 eV
-21.4356 eV = -21.4356 eV (uncorrected energy)
|
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)