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-1.796 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.802 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. |
Density4.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSb2O3 + 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 75.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 137.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 289.1 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 1> | 234.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 182.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 332.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 224.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 32.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 128.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 267.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 289.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 203.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 171.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 312.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 223.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 203.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 134.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 203.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 139.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 289.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 149.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 203.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 332.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 178.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 257.0 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 223.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 75.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 353.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 332.0 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 77.4 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 156.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 203.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 171.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 139.2 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 257.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 214.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 203.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 342.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 214.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 203.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 44.7 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 171.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 89.3 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 229.7 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 257.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 203.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 257.0 |
TePb (mp-19717) | <1 1 0> | <1 1 1> | 234.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 223.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 10.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
113 | 300 | 41 | 0 | 0 | 0 |
300 | 113 | 41 | 0 | 0 | 0 |
41 | 41 | 136 | 0 | 0 | 0 |
0 | 0 | 0 | 45 | 0 | 0 |
0 | 0 | 0 | 0 | 45 | 0 |
0 | 0 | 0 | 0 | 0 | -93 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-1.4 | 4.0 | -0.8 | 0 | 0 | 0.0 |
4.0 | -1.4 | -0.8 | 0 | 0 | 0.0 |
-0.8 | -0.8 | 7.8 | 0 | 0 | 0.0 |
0 | 0 | 0 | 22.1 | -0.0 | 0 |
0 | 0 | 0 | -0.0 | 22.1 | 0 |
0.0 | 0.0 | 0.0 | 0 | 0 | -10.7 |
Shear Modulus GV-2 GPa |
Bulk Modulus KV125 GPa |
Shear Modulus GR135 GPa |
Bulk Modulus KR101 GPa |
Shear Modulus GVRH67 GPa |
Bulk Modulus KVRH113 GPa |
Elastic Anisotropy-4.83 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AlWO3 (mvc-16001) | 0.2749 | 0.731 | 3 |
YBiO3 (mvc-15941) | 0.3075 | 0.155 | 3 |
AlSnO3 (mvc-15937) | 0.1429 | 0.658 | 3 |
AlAgO3 (mvc-15935) | 0.3049 | 0.519 | 3 |
AlBiO3 (mvc-13972) | 0.1990 | 0.866 | 3 |
LiFeOF2 (mp-853231) | 0.6200 | 0.051 | 4 |
Be3N2 (mp-6977) | 0.4664 | 0.029 | 2 |
Zn3N2 (mp-754553) | 0.4893 | 0.010 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Sb O |
Final Energy/Atom-5.9186 eV |
Corrected Energy-63.3998 eV
-63.3998 eV = -59.1861 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)
|
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)