Final Magnetic Moment0.004 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-0.656 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density7.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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] |
---|---|---|---|---|
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.004 | 63.8 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.015 | 173.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 0.020 | 227.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.071 | 173.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 0.080 | 165.8 |
Fe2O3 (mp-24972) | <1 0 1> | <1 0 0> | 0.089 | 301.2 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.110 | 176.5 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.116 | 176.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.125 | 173.2 |
NdGaO3 (mp-3196) | <1 0 1> | <1 1 0> | 0.134 | 54.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.148 | 118.5 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 0> | 0.157 | 54.0 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 0.159 | 135.0 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 0.160 | 323.8 |
WS2 (mp-224) | <1 0 0> | <1 1 0> | 0.161 | 89.9 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 0.175 | 143.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.195 | 51.9 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 0.195 | 166.2 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 0.212 | 143.9 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.213 | 135.0 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 0.216 | 96.7 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 0.216 | 152.0 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.217 | 109.4 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.224 | 51.9 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.235 | 109.4 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.256 | 135.0 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.258 | 89.9 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 1> | 0.266 | 221.1 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 0.267 | 221.8 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 0.274 | 166.2 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 0> | 0.285 | 71.9 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 0.288 | 125.9 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 0.293 | 238.8 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 0> | 0.299 | 301.2 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.307 | 118.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.319 | 9.1 |
TiO2 (mp-390) | <1 1 1> | <1 0 0> | 0.321 | 321.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.341 | 41.5 |
TiO2 (mp-390) | <1 0 1> | <1 0 1> | 0.343 | 276.4 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.350 | 51.9 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 1> | 0.380 | 262.6 |
BN (mp-984) | <1 1 1> | <1 0 0> | 0.391 | 135.0 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.401 | 135.0 |
MoS2 (mp-1434) | <1 0 1> | <1 0 1> | 0.413 | 69.1 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 1> | 0.430 | 141.2 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.433 | 227.9 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 0.439 | 89.9 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.443 | 89.9 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 0.448 | 197.3 |
MoS2 (mp-1434) | <1 1 1> | <0 0 1> | 0.469 | 118.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
342 | 121 | 150 | 0 | 0 | 0 |
121 | 342 | 150 | 0 | 0 | 0 |
150 | 150 | 486 | 0 | 0 | 0 |
0 | 0 | 0 | 162 | 0 | 0 |
0 | 0 | 0 | 0 | 162 | 0 |
0 | 0 | 0 | 0 | 0 | 110 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.6 | -0.9 | -0.8 | 0 | 0 | 0 |
-0.9 | 3.6 | -0.8 | 0 | 0 | 0 |
-0.8 | -0.8 | 2.6 | 0 | 0 | 0 |
0 | 0 | 0 | 6.2 | 0 | 0 |
0 | 0 | 0 | 0 | 6.2 | 0 |
0 | 0 | 0 | 0 | 0 | 9.1 |
Shear Modulus GV137 GPa |
Bulk Modulus KV223 GPa |
Shear Modulus GR132 GPa |
Bulk Modulus KR215 GPa |
Shear Modulus GVRH134 GPa |
Bulk Modulus KVRH219 GPa |
Elastic Anisotropy0.23 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mn2SbTe (mp-675433) | 0.7004 | 0.266 | 3 |
LiNbS2 (mp-7936) | 0.6040 | 0.000 | 3 |
LiNbSe2 (mp-1025496) | 0.5414 | 0.000 | 3 |
Ca3SiBr2 (mp-567974) | 0.6106 | 0.276 | 3 |
FeWN2 (mp-29076) | 0.5552 | 0.290 | 3 |
YTe (mp-865430) | 0.0074 | 0.000 | 2 |
TbTe (mp-867290) | 0.0189 | 0.000 | 2 |
TiS (mp-1018028) | 0.0155 | 0.000 | 2 |
TaN (mp-1459) | 0.0230 | 0.028 | 2 |
MoN (mp-13036) | 0.0189 | 0.089 | 2 |
Na (mp-999501) | 0.6941 | 0.114 | 1 |
Xe (mp-979286) | 0.7238 | 0.006 | 1 |
N2 (mp-1061298) | 0.0985 | 0.000 | 1 |
Li (mp-604313) | 0.5546 | 0.262 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mo_pv P |
Final Energy/Atom-8.7851 eV |
Corrected Energy-17.5702 eV
-17.5702 eV = -17.5702 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)