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-0.644 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.014 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. |
Density5.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZr10C9 + Zr4Al3 + Zr2Al3 |
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 |
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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.000 | 182.5 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.001 | 67.2 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.002 | 124.9 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.003 | 9.6 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.004 | 9.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.004 | 28.8 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.009 | 297.8 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 0.009 | 115.3 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.009 | 182.5 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.012 | 67.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.014 | 38.4 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.024 | 124.9 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 0.027 | 153.7 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.028 | 115.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.028 | 115.3 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.028 | 67.2 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.038 | 182.5 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 0.046 | 230.5 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 0.047 | 96.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.051 | 182.5 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 0.053 | 268.9 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 0.055 | 211.3 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.057 | 307.4 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.061 | 307.4 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.069 | 153.7 |
C (mp-48) | <1 0 0> | <1 0 1> | 0.080 | 248.0 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.087 | 115.3 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 0.089 | 124.9 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.093 | 182.5 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.095 | 115.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.095 | 115.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 0.099 | 168.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.101 | 153.7 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.101 | 67.2 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 0.106 | 96.1 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.110 | 153.7 |
MoSe2 (mp-1634) | <1 0 1> | <0 0 1> | 0.116 | 259.3 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.139 | 67.2 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 0.159 | 240.1 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.164 | 67.2 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.166 | 240.1 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.172 | 182.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.186 | 38.4 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.189 | 67.2 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 0.191 | 259.3 |
ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 0.193 | 182.5 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 0.199 | 326.6 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 0.200 | 268.9 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 0.217 | 268.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.217 | 67.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
259 | 64 | 62 | 0 | 0 | 0 |
64 | 259 | 62 | 0 | 0 | 0 |
62 | 62 | 224 | 0 | 0 | 0 |
0 | 0 | 0 | 84 | 0 | 0 |
0 | 0 | 0 | 0 | 84 | 0 |
0 | 0 | 0 | 0 | 0 | 98 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.3 | -0.8 | -1 | 0 | 0 | 0 |
-0.8 | 4.3 | -1 | 0 | 0 | 0 |
-1 | -1 | 5 | 0 | 0 | 0 |
0 | 0 | 0 | 11.9 | 0 | 0 |
0 | 0 | 0 | 0 | 11.9 | 0 |
0 | 0 | 0 | 0 | 0 | 10.2 |
Shear Modulus GV90 GPa |
Bulk Modulus KV124 GPa |
Shear Modulus GR90 GPa |
Bulk Modulus KR124 GPa |
Shear Modulus GVRH90 GPa |
Bulk Modulus KVRH124 GPa |
Elastic Anisotropy0.03 |
Poisson's Ratio0.21 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ti2GaC (mp-12537) | 0.0604 | 0.000 | 3 |
Zr2SnC (mp-4613) | 0.0527 | 0.000 | 3 |
Zr2AlN (mp-4678) | 0.0662 | 0.021 | 3 |
Ti2GaN (mp-1025550) | 0.0356 | 0.000 | 3 |
V2GaC (mp-1080835) | 0.0461 | 0.000 | 3 |
Co3H (mp-1025425) | 0.4194 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Al C |
Final Energy/Atom-8.1609 eV |
Corrected Energy-65.2869 eV
-65.2869 eV = -65.2869 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)