Final Magnetic Moment0.612 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-0.515 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. |
Density4.89 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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
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SubclassificationES†
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Crossing TypeLine
|
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 253.9 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 167.6 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 215.5 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 119.7 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 215.5 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 191.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 152.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 263.4 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 205.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 33.9 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 47.9 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 169.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 152.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 215.5 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 205.3 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 117.3 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 263.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 203.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 270.9 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 88.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 304.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 287.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 287.8 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 215.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 84.6 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 205.3 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 118.5 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 84.6 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 167.6 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 351.9 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 270.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 95.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 135.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 215.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 47.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 167.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 191.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 16.9 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 23.9 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 29.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 152.4 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 215.5 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 205.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 33.9 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 47.9 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 169.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 16.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 23.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 29.3 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 215.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
495 | 15 | 15 | 0 | 0 | 0 |
15 | 495 | 15 | 0 | 0 | 0 |
15 | 15 | 495 | 0 | 0 | 0 |
0 | 0 | 0 | 74 | 0 | 0 |
0 | 0 | 0 | 0 | 74 | 0 |
0 | 0 | 0 | 0 | 0 | 74 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2 | -0.1 | -0.1 | 0 | 0 | 0 |
-0.1 | 2 | -0.1 | 0 | 0 | 0 |
-0.1 | -0.1 | 2 | 0 | 0 | 0 |
0 | 0 | 0 | 13.5 | 0 | 0 |
0 | 0 | 0 | 0 | 13.5 | 0 |
0 | 0 | 0 | 0 | 0 | 13.5 |
Shear Modulus GV140 GPa |
Bulk Modulus KV175 GPa |
Shear Modulus GR102 GPa |
Bulk Modulus KR175 GPa |
Shear Modulus GVRH121 GPa |
Bulk Modulus KVRH175 GPa |
Elastic Anisotropy1.87 |
Poisson's Ratio0.22 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce B |
Final Energy/Atom-7.0882 eV |
Corrected Energy-49.6177 eV
-49.6177 eV = -49.6177 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)