Final Magnetic Moment0.078 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-0.539 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. |
Density5.67 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypePlane
|
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 0 1> | 49.0 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 245.1 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 245.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 16.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 91.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 126.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 81.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 114.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 71.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 147.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 114.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 81.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 310.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 228.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 114.4 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 318.2 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 195.8 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 273.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 109.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 158.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 245.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 212.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 130.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 147.1 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 269.2 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 280.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 220.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 310.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 253.8 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 293.7 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 164.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 147.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 228.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 280.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 109.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 179.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 126.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 107.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 195.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 280.5 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 318.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 261.5 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 273.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 228.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 114.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 145.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 158.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 195.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 130.7 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 142.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
352 | 120 | 89 | 0 | 0 | 0 |
120 | 384 | 90 | 0 | 0 | 0 |
89 | 90 | 254 | 0 | 0 | 0 |
0 | 0 | 0 | 120 | 0 | 0 |
0 | 0 | 0 | 0 | 171 | 0 |
0 | 0 | 0 | 0 | 0 | 188 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.3 | -0.8 | -0.9 | 0 | 0 | 0 |
-0.8 | 3.1 | -0.8 | 0 | 0 | 0 |
-0.9 | -0.8 | 4.5 | 0 | 0 | 0 |
0 | 0 | 0 | 8.3 | 0 | 0 |
0 | 0 | 0 | 0 | 5.9 | 0 |
0 | 0 | 0 | 0 | 0 | 5.3 |
Shear Modulus GV142 GPa |
Bulk Modulus KV176 GPa |
Shear Modulus GR134 GPa |
Bulk Modulus KR169 GPa |
Shear Modulus GVRH138 GPa |
Bulk Modulus KVRH173 GPa |
Elastic Anisotropy0.35 |
Poisson's Ratio0.18 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cr_pv P |
Final Energy/Atom-8.0718 eV |
Corrected Energy-64.5747 eV
-64.5747 eV = -64.5747 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)