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-0.400 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. |
Density10.79 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 |
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] |
---|---|---|---|---|
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.000 | 76.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.000 | 306.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.032 | 306.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 0.033 | 94.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.043 | 25.6 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.043 | 179.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 0.048 | 243.2 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.060 | 76.7 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 1> | 0.060 | 144.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 0.063 | 139.0 |
BN (mp-984) | <1 1 1> | <1 1 0> | 0.078 | 203.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 0.080 | 70.5 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.084 | 76.7 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 0.093 | 94.0 |
Al (mp-134) | <1 0 0> | <1 0 1> | 0.093 | 243.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.093 | 25.6 |
Ga2O3 (mp-886) | <1 1 -1> | <1 0 1> | 0.105 | 243.2 |
TbScO3 (mp-31119) | <1 1 1> | <1 1 0> | 0.110 | 285.0 |
GdScO3 (mp-5690) | <1 1 1> | <1 1 0> | 0.121 | 285.0 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 0.151 | 243.2 |
MgF2 (mp-1249) | <1 0 0> | <1 1 1> | 0.152 | 144.3 |
TiO2 (mp-390) | <1 1 0> | <1 0 0> | 0.187 | 211.6 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 0.198 | 258.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 0.208 | 285.0 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 1> | 0.211 | 243.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 0.229 | 76.7 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 0.230 | 282.1 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 0.241 | 127.9 |
KP(HO2)2 (mp-23959) | <1 1 0> | <1 0 1> | 0.249 | 139.0 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.287 | 305.6 |
C (mp-48) | <1 1 1> | <1 1 0> | 0.289 | 203.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.296 | 102.3 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 0.314 | 285.0 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 0.321 | 164.6 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.324 | 117.5 |
Al (mp-134) | <1 1 1> | <1 0 1> | 0.325 | 312.7 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.327 | 179.0 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 0.333 | 164.6 |
C (mp-66) | <1 1 0> | <1 1 1> | 0.333 | 144.3 |
SiC (mp-7631) | <1 1 1> | <1 0 0> | 0.351 | 164.6 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 0.354 | 325.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.355 | 188.1 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.369 | 179.0 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.376 | 281.4 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.380 | 179.0 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.383 | 179.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 0.399 | 312.7 |
ZnTe (mp-2176) | <1 1 1> | <1 1 0> | 0.402 | 325.8 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.403 | 188.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.416 | 117.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
439 | 156 | 148 | 0 | 0 | 0 |
156 | 439 | 148 | 0 | 0 | 0 |
148 | 148 | 482 | 0 | 0 | 0 |
0 | 0 | 0 | 101 | 0 | 0 |
0 | 0 | 0 | 0 | 101 | 0 |
0 | 0 | 0 | 0 | 0 | 141 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.8 | -0.8 | -0.6 | 0 | 0 | 0 |
-0.8 | 2.8 | -0.6 | 0 | 0 | 0 |
-0.6 | -0.6 | 2.4 | 0 | 0 | 0 |
0 | 0 | 0 | 9.9 | 0 | 0 |
0 | 0 | 0 | 0 | 9.9 | 0 |
0 | 0 | 0 | 0 | 0 | 7.1 |
Shear Modulus GV129 GPa |
Bulk Modulus KV251 GPa |
Shear Modulus GR125 GPa |
Bulk Modulus KR251 GPa |
Shear Modulus GVRH127 GPa |
Bulk Modulus KVRH251 GPa |
Elastic Anisotropy0.19 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2589 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1388 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3785 | 0.193 | 4 |
HfMg3 (mp-981375) | 0.0069 | 0.165 | 2 |
CrCo3 (mp-1087479) | 0.0158 | 0.024 | 2 |
ReIr3 (mp-867792) | 0.0109 | 0.000 | 2 |
VIr3 (mp-865496) | 0.0127 | 0.000 | 2 |
Rh3W (mp-30866) | 0.0165 | 0.000 | 2 |
Tm (mp-1056924) | 0.0332 | 0.003 | 1 |
Sm (mp-68) | 0.0337 | 0.021 | 1 |
Dy (mp-1057889) | 0.0337 | 0.019 | 1 |
Ti (mp-46) | 0.0324 | 0.004 | 1 |
Hf (mp-103) | 0.0333 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: V_pv Rh_pv |
Final Energy/Atom-8.1741 eV |
Corrected Energy-65.3932 eV
-65.3932 eV = -65.3932 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)