Final Magnetic Moment0.072 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-0.240 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. |
Density4.99 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 MauguinPm3 [200] |
Hall-P 2 2 3 |
Point Groupm3 |
Crystal Systemcubic |
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> | 273.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 68.3 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 204.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 273.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 204.9 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 289.7 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 96.6 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 289.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 68.3 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 96.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 273.2 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 289.7 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 273.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 273.2 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 193.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 68.3 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 96.6 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 118.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 273.2 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 204.9 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 289.7 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 136.6 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 193.2 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 204.9 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 0> | 289.7 |
C (mp-66) | <1 1 0> | <1 1 0> | 289.7 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 136.6 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 96.6 |
GdScO3 (mp-5690) | <1 1 0> | <1 1 0> | 193.2 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 204.9 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 273.2 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 273.2 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 68.3 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 96.6 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 193.2 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 193.2 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 273.2 |
Ga2O3 (mp-886) | <0 1 0> | <1 1 0> | 289.7 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 289.7 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 273.2 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 289.7 |
Si (mp-149) | <1 0 0> | <1 0 0> | 273.2 |
Au (mp-81) | <1 1 0> | <1 1 0> | 96.6 |
Au (mp-81) | <1 1 1> | <1 1 1> | 118.3 |
Au (mp-81) | <1 0 0> | <1 0 0> | 68.3 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 273.2 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 136.6 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 273.2 |
TiO2 (mp-390) | <0 0 1> | <1 1 0> | 289.7 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 68.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
179 | 61 | 61 | 0 | 0 | 0 |
61 | 179 | 61 | 0 | 0 | 0 |
61 | 61 | 179 | 0 | 0 | 0 |
0 | 0 | 0 | 58 | 0 | 0 |
0 | 0 | 0 | 0 | 58 | 0 |
0 | 0 | 0 | 0 | 0 | 58 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.8 | -1.7 | -1.7 | 0 | 0 | 0 |
-1.7 | 6.8 | -1.7 | 0 | 0 | 0 |
-1.7 | -1.7 | 6.8 | 0 | 0 | 0 |
0 | 0 | 0 | 17.3 | 0 | 0 |
0 | 0 | 0 | 0 | 17.3 | 0 |
0 | 0 | 0 | 0 | 0 | 17.3 |
Shear Modulus GV58 GPa |
Bulk Modulus KV100 GPa |
Shear Modulus GR58 GPa |
Bulk Modulus KR100 GPa |
Shear Modulus GVRH58 GPa |
Bulk Modulus KVRH100 GPa |
Elastic Anisotropy0.00 |
Poisson's Ratio0.26 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Al Cu_pv |
Final Energy/Atom-3.8184 eV |
Corrected Energy-148.9183 eV
-148.9183 eV = -148.9183 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)