Final Magnetic Moment1.737 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-0.182 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 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. |
Density3.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAl45Cr7 + CrSi2 + Al |
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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 119.0 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 168.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 168.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 237.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 168.2 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 237.9 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 168.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 168.2 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 119.0 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 237.9 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 119.0 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 168.2 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 168.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 237.9 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 168.2 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 119.0 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 168.2 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 237.9 |
Si (mp-149) | <1 0 0> | <1 0 0> | 119.0 |
Si (mp-149) | <1 1 0> | <1 1 0> | 168.2 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 119.0 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 0> | 168.2 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 168.2 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 119.0 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 237.9 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 168.2 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 168.2 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 119.0 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 119.0 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 168.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
223 | 57 | 57 | 0 | 0 | 0 |
57 | 223 | 57 | 0 | 0 | 0 |
57 | 57 | 223 | 0 | 0 | 0 |
0 | 0 | 0 | 56 | 0 | 0 |
0 | 0 | 0 | 0 | 56 | 0 |
0 | 0 | 0 | 0 | 0 | 56 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5 | -1 | -1 | 0 | 0 | 0 |
-1 | 5 | -1 | 0 | 0 | 0 |
-1 | -1 | 5 | 0 | 0 | 0 |
0 | 0 | 0 | 18 | 0 | 0 |
0 | 0 | 0 | 0 | 18 | 0 |
0 | 0 | 0 | 0 | 0 | 18 |
Shear Modulus GV67 GPa |
Bulk Modulus KV113 GPa |
Shear Modulus GR64 GPa |
Bulk Modulus KR113 GPa |
Shear Modulus GVRH65 GPa |
Bulk Modulus KVRH113 GPa |
Elastic Anisotropy0.20 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Cr_pv Si |
Final Energy/Atom-5.3722 eV |
Corrected Energy-112.5312 eV
Uncorrected energy = -112.8152 eV
Composition-based energy adjustment (0.071 eV/atom x 4.0 atoms) = 0.2840 eV
Corrected energy = -112.5312 eV
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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)