Final Magnetic Moment0.000 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-0.574 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. |
Density6.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.125 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 |
sign indicates spin ↑ ↓
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> | <1 1 1> | 175.4 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 238.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 202.5 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 190.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 270.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 33.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 47.7 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 334.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 202.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 270.0 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 143.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 168.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 95.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 135.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 47.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 190.9 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 47.7 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 58.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 47.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 168.8 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 236.3 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 233.8 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 236.3 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 175.4 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 190.9 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 233.8 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 175.4 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 47.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 334.1 |
BN (mp-984) | <0 0 1> | <1 1 0> | 190.9 |
BN (mp-984) | <1 1 0> | <1 1 0> | 334.1 |
BN (mp-984) | <1 1 1> | <1 1 0> | 238.7 |
Al (mp-134) | <1 1 0> | <1 1 0> | 47.7 |
Al (mp-134) | <1 1 1> | <1 0 0> | 168.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 303.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 1> | 292.3 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 168.8 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 233.8 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 143.2 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 236.3 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 58.5 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 303.8 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 168.8 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 303.8 |
TiO2 (mp-2657) | <1 0 1> | <1 1 1> | 233.8 |
C (mp-66) | <1 0 0> | <1 0 0> | 168.8 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 135.0 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 168.8 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 67.5 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 238.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
355 | 85 | 85 | 0 | 0 | 0 |
85 | 355 | 85 | 0 | 0 | 0 |
85 | 85 | 355 | 0 | 0 | 0 |
0 | 0 | 0 | 122 | 0 | 0 |
0 | 0 | 0 | 0 | 122 | 0 |
0 | 0 | 0 | 0 | 0 | 122 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.1 | -0.6 | -0.6 | 0 | 0 | 0 |
-0.6 | 3.1 | -0.6 | 0 | 0 | 0 |
-0.6 | -0.6 | 3.1 | 0 | 0 | 0 |
0 | 0 | 0 | 8.2 | 0 | 0 |
0 | 0 | 0 | 0 | 8.2 | 0 |
0 | 0 | 0 | 0 | 0 | 8.2 |
Shear Modulus GV127 GPa |
Bulk Modulus KV175 GPa |
Shear Modulus GR127 GPa |
Bulk Modulus KR175 GPa |
Shear Modulus GVRH127 GPa |
Bulk Modulus KVRH175 GPa |
Elastic Anisotropy0.01 |
Poisson's Ratio0.21 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HoTmZn2 (mp-983126) | 0.0000 | 0.000 | 3 |
Pm2PtAu (mp-982772) | 0.0000 | 0.000 | 3 |
Nd2IrAu (mp-973606) | 0.0000 | 0.058 | 3 |
YbPrPd2 (mp-981530) | 0.0000 | 0.015 | 3 |
YTmAl2 (mp-980662) | 0.0000 | 0.017 | 3 |
TiGaFeCo (mp-998964) | 0.0000 | 0.000 | 4 |
TiFeCoSb (mp-998973) | 0.0000 | 0.198 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.026 | 4 |
MnGaFeCo (mp-999552) | 0.0000 | 0.044 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.011 | 4 |
ErPd (mp-851) | 0.0000 | 0.000 | 2 |
YbRu (mp-567116) | 0.0000 | 0.205 | 2 |
PrIn (mp-20023) | 0.0000 | 0.000 | 2 |
ReC (mp-1009731) | 0.0000 | 1.132 | 2 |
ScCu (mp-1169) | 0.0000 | 0.000 | 2 |
Cu (mp-998890) | 0.0000 | 0.035 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.346 | 1 |
U (mp-108) | 0.0000 | 0.275 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Al Fe_pv Co |
Final Energy/Atom-7.3775 eV |
Corrected Energy-29.5102 eV
-29.5102 eV = -29.5102 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)