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 / Atom1.302 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.861 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. |
Density7.40 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMoN |
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 MauguinP6/mmm [191] |
Hall-P 6 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
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] |
---|---|---|---|---|
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | -6.165 | 139.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | -6.051 | 139.7 |
Ge (mp-32) | <1 1 0> | <0 0 1> | -5.835 | 139.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | -4.277 | 89.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | -4.130 | 49.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | -4.095 | 99.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | -4.052 | 99.8 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | -4.015 | 229.5 |
Ge (mp-32) | <1 0 0> | <0 0 1> | -3.950 | 99.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | -3.820 | 49.9 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | -3.785 | 199.5 |
MoSe2 (mp-1634) | <1 1 1> | <0 0 1> | -3.752 | 89.8 |
CdS (mp-672) | <1 1 1> | <0 0 1> | -3.684 | 309.3 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | -2.897 | 169.6 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | -2.788 | 169.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | -2.731 | 139.7 |
TiO2 (mp-390) | <1 0 0> | <1 1 0> | -2.623 | 116.8 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | -2.588 | 189.6 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | -2.507 | 139.7 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | -2.334 | 139.7 |
TiO2 (mp-390) | <1 0 1> | <1 1 1> | -2.282 | 123.4 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | -2.246 | 119.7 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | -2.163 | 159.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | -2.059 | 209.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | -1.982 | 159.6 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | -1.815 | 119.7 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | -1.801 | 204.3 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 1> | -1.749 | 215.4 |
Cu (mp-30) | <1 1 0> | <1 1 0> | -1.652 | 87.6 |
MgO (mp-1265) | <1 1 0> | <1 1 1> | -1.623 | 123.4 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | -1.592 | 146.0 |
ZnO (mp-2133) | <1 0 1> | <1 1 1> | -1.568 | 246.8 |
CaF2 (mp-2741) | <1 0 0> | <1 0 1> | -1.562 | 274.2 |
GaSe (mp-1943) | <1 1 1> | <0 0 1> | -1.542 | 119.7 |
PbS (mp-21276) | <1 0 0> | <1 1 0> | -1.469 | 175.1 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | -1.345 | 29.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | -1.283 | 349.2 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 1> | -1.268 | 254.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | -1.247 | 58.4 |
Si (mp-149) | <1 0 0> | <0 0 1> | -1.246 | 349.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | -1.137 | 137.1 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | -1.113 | 146.0 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | -1.038 | 189.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | -0.990 | 279.3 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | -0.942 | 291.9 |
AlN (mp-661) | <1 0 0> | <1 0 1> | -0.932 | 78.3 |
TbScO3 (mp-31119) | <1 0 1> | <1 1 0> | -0.924 | 58.4 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | -0.894 | 262.7 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | -0.892 | 87.6 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | -0.763 | 262.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
-172 | 605 | 101 | 0 | 0 | 0 |
605 | -172 | 101 | 0 | 0 | 0 |
101 | 101 | 516 | 0 | 0 | 0 |
0 | 0 | 0 | -31 | 0 | 0 |
0 | 0 | 0 | 0 | -31 | 0 |
0 | 0 | 0 | 0 | 0 | -388 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
0.6 | 1.9 | -0.5 | 0 | 0 | 0 |
1.9 | 0.6 | -0.5 | 0 | 0 | 0 |
-0.5 | -0.5 | 2.1 | 0 | 0 | 0 |
0 | 0 | 0 | -32.2 | 0 | 0 |
0 | 0 | 0 | 0 | -32.2 | 0 |
0 | 0 | 0 | 0 | 0 | -2.6 |
Shear Modulus GV-132 GPa |
Bulk Modulus KV199 GPa |
Shear Modulus GR-79 GPa |
Bulk Modulus KR192 GPa |
Shear Modulus GVRH-105 GPa |
Bulk Modulus KVRH195 GPa |
Elastic Anisotropy3.47 |
Poisson's Ratio0.83 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiCuS (mp-753508) | 0.7187 | 0.056 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mo_pv N |
Final Energy/Atom-8.0968 eV |
Corrected Energy-32.3873 eV
-32.3873 eV = -32.3873 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)