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-0.089 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. |
Density11.50 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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.000 | 66.2 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.001 | 66.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.001 | 88.3 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.003 | 22.1 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.003 | 242.7 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.008 | 22.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.009 | 198.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.013 | 198.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.028 | 154.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.028 | 242.7 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.032 | 154.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.046 | 264.8 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.056 | 198.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.066 | 22.1 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.070 | 66.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.070 | 154.4 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.079 | 154.4 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.085 | 66.2 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 0.087 | 353.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 0.090 | 82.4 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.094 | 264.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.098 | 353.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.099 | 22.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.111 | 286.8 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.113 | 247.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.121 | 286.8 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.122 | 66.2 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.158 | 66.2 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.159 | 66.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.173 | 164.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.173 | 82.4 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 0.173 | 142.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 0.174 | 82.4 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.178 | 198.6 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.179 | 66.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 0.183 | 353.0 |
CaCO3 (mp-3953) | <1 1 1> | <0 0 1> | 0.192 | 154.4 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 0.194 | 375.1 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.195 | 286.8 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.200 | 164.8 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 0.201 | 88.3 |
TiO2 (mp-2657) | <1 1 1> | <1 1 1> | 0.215 | 144.4 |
ZrO2 (mp-2858) | <1 0 -1> | <1 1 1> | 0.232 | 144.4 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.244 | 286.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.244 | 286.8 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 0.258 | 164.8 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.259 | 198.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 0.265 | 353.0 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.275 | 264.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.276 | 88.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
269 | 86 | 96 | 0 | 0 | 0 |
86 | 269 | 96 | 0 | 0 | 0 |
96 | 96 | 272 | 0 | 0 | 0 |
0 | 0 | 0 | 88 | 0 | 0 |
0 | 0 | 0 | 0 | 88 | 0 |
0 | 0 | 0 | 0 | 0 | 92 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.5 | -1 | -1.2 | 0 | 0 | 0 |
-1 | 4.5 | -1.2 | 0 | 0 | 0 |
-1.2 | -1.2 | 4.5 | 0 | 0 | 0 |
0 | 0 | 0 | 11.3 | 0 | 0 |
0 | 0 | 0 | 0 | 11.3 | 0 |
0 | 0 | 0 | 0 | 0 | 10.9 |
Shear Modulus GV89 GPa |
Bulk Modulus KV152 GPa |
Shear Modulus GR89 GPa |
Bulk Modulus KR152 GPa |
Shear Modulus GVRH89 GPa |
Bulk Modulus KVRH152 GPa |
Elastic Anisotropy0.00 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zr2Fe3Ge (mp-21040) | 0.0992 | 0.113 | 3 |
Zr2Fe3Si (mp-16336) | 0.1099 | 0.099 | 3 |
Mg2Cu3Si (mp-10746) | 0.2040 | 0.000 | 3 |
Na2LiAu3 (mp-12815) | 0.2331 | 0.000 | 3 |
Mn2Co3Ge (mp-22702) | 0.1605 | 0.140 | 3 |
TbMg2 (mp-11497) | 0.0920 | 0.007 | 2 |
HoMg2 (mp-13499) | 0.0920 | 0.010 | 2 |
ThMg2 (mp-570571) | 0.0373 | 0.032 | 2 |
NbZn2 (mp-30798) | 0.0215 | 0.000 | 2 |
DyMg2 (mp-30602) | 0.0917 | 0.014 | 2 |
Co (mp-1072089) | 0.2442 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv Zn |
Final Energy/Atom-4.8817 eV |
Corrected Energy-117.1609 eV
-117.1609 eV = -117.1609 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)