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-2.847 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.103 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. |
Density2.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKF |
Band Gap6.641 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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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> | <1 1 1> | 73.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 210.3 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 233.7 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 120.2 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 73.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 138.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 233.7 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 165.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 286.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 265.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 120.2 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 254.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 138.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 45.1 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 55.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 191.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 165.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 53.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 85.0 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 135.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 42.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 220.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 220.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 270.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 45.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 223.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 265.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 286.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 180.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 165.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 138.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 45.1 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 55.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 85.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 45.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 223.0 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 239.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 286.8 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 165.2 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 150.2 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 257.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 85.0 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 45.1 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 223.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 116.8 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 345.5 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 315.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 265.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 165.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 233.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
69 | -4 | -4 | 0 | 0 | 0 |
-4 | 69 | -4 | 0 | 0 | 0 |
-4 | -4 | 69 | 0 | 0 | 0 |
0 | 0 | 0 | 9 | 0 | 0 |
0 | 0 | 0 | 0 | 9 | 0 |
0 | 0 | 0 | 0 | 0 | 9 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
14.5 | 0.8 | 0.8 | 0 | 0 | 0 |
0.8 | 14.5 | 0.8 | 0 | 0 | 0 |
0.8 | 0.8 | 14.5 | 0 | 0 | 0 |
0 | 0 | 0 | 117.3 | 0 | 0 |
0 | 0 | 0 | 0 | 117.3 | 0 |
0 | 0 | 0 | 0 | 0 | 117.3 |
Shear Modulus GV20 GPa |
Bulk Modulus KV21 GPa |
Shear Modulus GR12 GPa |
Bulk Modulus KR21 GPa |
Shear Modulus GVRH16 GPa |
Bulk Modulus KVRH21 GPa |
Elastic Anisotropy3.03 |
Poisson's Ratio0.19 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Be2ReCl (mp-631496) | 0.0000 | 1.862 | 3 |
GaAs2W (mp-631565) | 0.0000 | 0.890 | 3 |
HfGeB2 (mp-631549) | 0.0000 | 2.044 | 3 |
PrCdAu2 (mp-867176) | 0.0000 | 0.000 | 3 |
LiLa2Ru (mp-867905) | 0.0000 | 0.078 | 3 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
MnFeCoGe (mp-1018024) | 0.0000 | 0.344 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
VFeCoSb (mp-1066862) | 0.0000 | 0.164 | 4 |
ZrPt (mp-11554) | 0.0000 | 0.180 | 2 |
NaH (mp-1009220) | 0.0000 | 0.157 | 2 |
LiTl (mp-934) | 0.0000 | 0.000 | 2 |
AlOs (mp-875) | 0.0000 | 0.021 | 2 |
TlI (mp-23197) | 0.0000 | 0.052 | 2 |
Xe (mp-979285) | 0.0000 | 0.002 | 1 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.340 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv F |
Final Energy/Atom-4.1128 eV |
Corrected Energy-8.2257 eV
-8.2257 eV = -8.2257 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)