Final Magnetic Moment0.143 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-0.446 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. |
Density5.37 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 MauguinPmmm [47] |
Hall-P 2 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationSM*
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 237.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 237.5 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 216.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 138.4 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 190.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 164.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 112.4 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 118.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 147.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 337.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 34.6 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 47.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 173.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 77.8 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 227.5 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 126.4 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 166.2 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 268.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 173.0 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 118.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 126.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 164.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 198.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 166.5 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 213.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 43.2 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 227.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 216.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 134.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 168.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 47.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 95.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 173.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 190.0 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 75.8 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 213.7 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 126.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 34.6 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 47.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 173.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 202.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 77.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 242.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 77.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 86.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 95.1 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 302.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 216.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 86.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 17.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
473 | 122 | 125 | 0 | 0 | 0 |
122 | 467 | 138 | 0 | 0 | 0 |
125 | 138 | 546 | 0 | 0 | 0 |
0 | 0 | 0 | 185 | 0 | 0 |
0 | 0 | 0 | 0 | 197 | 0 |
0 | 0 | 0 | 0 | 0 | 163 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.4 | -0.5 | -0.4 | 0 | 0 | 0 |
-0.5 | 2.4 | -0.5 | 0 | 0 | 0 |
-0.4 | -0.5 | 2.1 | 0 | 0 | 0 |
0 | 0 | 0 | 5.4 | 0 | 0 |
0 | 0 | 0 | 0 | 5.1 | 0 |
0 | 0 | 0 | 0 | 0 | 6.1 |
Shear Modulus GV182 GPa |
Bulk Modulus KV250 GPa |
Shear Modulus GR181 GPa |
Bulk Modulus KR249 GPa |
Shear Modulus GVRH182 GPa |
Bulk Modulus KVRH250 GPa |
Elastic Anisotropy0.04 |
Poisson's Ratio0.21 |
material | dissimilarity | Ehull | # of elements |
---|
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Cr_pv B |
Final Energy/Atom-7.8734 eV |
Corrected Energy-62.9871 eV
-62.9871 eV = -62.9871 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)