Final Magnetic Moment0.002 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-0.401 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.021 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. |
Density13.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAl2Os + Os |
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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.000 | 283.4 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.000 | 72.9 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.001 | 103.0 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.002 | 141.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.005 | 82.0 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.005 | 115.9 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.005 | 110.4 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.008 | 15.8 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.028 | 82.0 |
CdWO4 (mp-19387) | <1 1 0> | <1 1 0> | 0.033 | 244.7 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.033 | 18.2 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.035 | 25.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.036 | 163.9 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.037 | 141.7 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.040 | 72.9 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.047 | 63.1 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.058 | 115.9 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.065 | 115.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.080 | 163.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.091 | 82.0 |
MoS2 (mp-1434) | <1 0 0> | <1 1 0> | 0.098 | 270.5 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 0.101 | 115.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.110 | 118.4 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 0.115 | 209.5 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.119 | 141.7 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 0.119 | 205.1 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.119 | 38.6 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.121 | 118.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.130 | 244.7 |
Si (mp-149) | <1 1 1> | <1 1 1> | 0.131 | 205.1 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.132 | 36.4 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 0.135 | 191.3 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.137 | 264.1 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.140 | 51.5 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 0.143 | 63.1 |
LiAlO2 (mp-3427) | <0 0 1> | <1 1 0> | 0.153 | 193.2 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 0.155 | 189.3 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 0.180 | 91.1 |
C (mp-48) | <1 1 1> | <1 0 0> | 0.180 | 100.2 |
TiO2 (mp-390) | <1 1 1> | <1 1 0> | 0.184 | 322.0 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.187 | 163.9 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.192 | 141.7 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 0.196 | 191.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 0.205 | 318.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 0.209 | 128.8 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.214 | 51.5 |
ZnO (mp-2133) | <1 0 0> | <1 1 1> | 0.217 | 157.8 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 0.217 | 90.2 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.218 | 63.1 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 0.244 | 157.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
348 | 180 | 180 | 0 | 0 | 0 |
180 | 348 | 180 | 0 | 0 | 0 |
180 | 180 | 348 | 0 | 0 | 0 |
0 | 0 | 0 | 148 | 0 | 0 |
0 | 0 | 0 | 0 | 148 | 0 |
0 | 0 | 0 | 0 | 0 | 148 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.4 | -1.5 | -1.5 | 0 | 0 | 0 |
-1.5 | 4.4 | -1.5 | 0 | 0 | 0 |
-1.5 | -1.5 | 4.4 | 0 | 0 | 0 |
0 | 0 | 0 | 6.7 | 0 | 0 |
0 | 0 | 0 | 0 | 6.7 | 0 |
0 | 0 | 0 | 0 | 0 | 6.7 |
Shear Modulus GV122 GPa |
Bulk Modulus KV236 GPa |
Shear Modulus GR113 GPa |
Bulk Modulus KR236 GPa |
Shear Modulus GVRH118 GPa |
Bulk Modulus KVRH236 GPa |
Elastic Anisotropy0.40 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Be2ReCl (mp-631496) | 0.0000 | 1.862 | 3 |
GaAs2W (mp-631565) | 0.0000 | 0.891 | 3 |
HfGeB2 (mp-631549) | 0.0000 | 2.045 | 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 | 0.007 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
VFeCoSb (mp-1066862) | 0.0000 | 0.163 | 4 |
ZrPt (mp-11554) | 0.0000 | 0.174 | 2 |
NaH (mp-1009220) | 0.0000 | 0.157 | 2 |
LiTl (mp-934) | 0.0000 | 0.000 | 2 |
TlI (mp-23197) | 0.0000 | 0.051 | 2 |
RbBr (mp-23303) | 0.0000 | 0.055 | 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 | 0.339 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Os_pv |
Final Energy/Atom-7.8873 eV |
Corrected Energy-15.7746 eV
-15.7746 eV = -15.7746 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)