Final Magnetic Moment3.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.534 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.375 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. |
Density4.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCr2O3 + Al2O3 |
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 | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 8.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 112.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 166.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 140.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 148.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 210.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 129.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 219.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 336.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 186.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 166.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 280.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 280.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 271.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 8.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 149.3 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 37.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 87.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 148.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 26.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 78.8 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 131.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 271.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 140.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 332.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 140.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 261.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 280.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 175.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 219.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 129.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 323.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 112.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 64.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 186.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 315.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 280.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 280.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 271.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 186.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 166.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 336.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 186.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 191.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 113.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 61.3 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 191.7 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 306.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 306.5 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 261.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
229 | 272 | 64 | 0 | 0 | 0 |
272 | 229 | 64 | 0 | 0 | 0 |
64 | 64 | 337 | 0 | 0 | 0 |
0 | 0 | 0 | 94 | 0 | 0 |
0 | 0 | 0 | 0 | 94 | 0 |
0 | 0 | 0 | 0 | 0 | -21 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-10.6 | 12.7 | -0.4 | 0 | 0 | -0.0 |
12.7 | -10.6 | -0.4 | 0 | 0 | -0.0 |
-0.4 | -0.4 | 3.1 | 0 | 0 | -0.0 |
0 | 0 | 0 | 10.6 | 0.0 | 0 |
0 | 0 | 0 | 0.0 | 10.6 | 0 |
-0.0 | -0.0 | -0.0 | 0 | 0 | -46.6 |
Shear Modulus GV60 GPa |
Bulk Modulus KV177 GPa |
Shear Modulus GR-76 GPa |
Bulk Modulus KR175 GPa |
Shear Modulus GVRH-8 GPa |
Bulk Modulus KVRH176 GPa |
Elastic Anisotropy-8.91 |
Poisson's Ratio0.52 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AlNiO3 (mvc-14043) | 0.1484 | 0.369 | 3 |
AlVO3 (mvc-13997) | 0.1316 | 0.328 | 3 |
TiAlO3 (mvc-13964) | 0.1236 | 0.258 | 3 |
AlFeO3 (mvc-13533) | 0.0761 | 0.266 | 3 |
AlCoO3 (mvc-13532) | 0.1469 | 0.256 | 3 |
LiFeOF2 (mp-853231) | 0.2538 | 0.061 | 4 |
Be3N2 (mp-6977) | 0.3557 | 0.029 | 2 |
Zn3N2 (mp-754553) | 0.2478 | 0.010 | 2 |
Al2O3 (mp-755483) | 0.5027 | 0.091 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Al Cr_pv O |
Final Energy/Atom-7.3582 eV |
Corrected Energy-81.8213 eV
-81.8213 eV = -73.5816 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction) - 4.0260 eV (MP Advanced Correction)
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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)