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 / Atom0.734 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.734 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. |
Density5.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToB + Ga |
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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 1 1> | 108.6 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 288.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 188.2 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 310.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 235.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 31.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 44.4 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 156.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 31.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 44.4 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 282.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 78.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 177.4 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 27.2 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 155.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 360.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 88.7 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 217.3 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 190.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 110.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 250.9 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 199.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 78.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 177.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 31.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 44.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 54.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 44.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 54.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 62.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 297.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 78.4 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 190.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 31.4 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 44.4 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 282.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 15.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 22.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 27.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 282.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 243.9 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 108.6 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 199.6 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 221.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 141.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 199.6 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 235.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 297.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 235.2 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 177.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
32 | 84 | 84 | 0 | 0 | 0 |
84 | 32 | 84 | 0 | 0 | 0 |
84 | 84 | 32 | 0 | 0 | 0 |
0 | 0 | 0 | -48 | 0 | 0 |
0 | 0 | 0 | 0 | -48 | 0 |
0 | 0 | 0 | 0 | 0 | -48 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-11.1 | 8.1 | 8.1 | 0 | 0 | 0 |
8.1 | -11.1 | 8.1 | 0 | 0 | 0 |
8.1 | 8.1 | -11.1 | 0 | 0 | 0 |
0 | 0 | 0 | -21 | 0 | 0 |
0 | 0 | 0 | 0 | -21 | 0 |
0 | 0 | 0 | 0 | 0 | -21 |
Shear Modulus GV-39 GPa |
Bulk Modulus KV67 GPa |
Shear Modulus GR-36 GPa |
Bulk Modulus KR67 GPa |
Shear Modulus GVRH-37 GPa |
Bulk Modulus KVRH67 GPa |
Elastic Anisotropy0.45 |
Poisson's Ratio0.85 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1125 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0492 | 0.034 | 3 |
LiCa6Ge (mp-12609) | 0.0000 | 0.183 | 3 |
GaFeNi2 (mp-1065359) | 0.0412 | 0.065 | 3 |
GaCo2Ni (mp-1018060) | 0.0157 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2155 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3608 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.4019 | 0.193 | 4 |
Mg3Hg (mp-978282) | 0.0000 | 0.024 | 2 |
K3Tm (mp-974631) | 0.0000 | 0.584 | 2 |
Nd3Sm (mp-974066) | 0.0000 | 0.010 | 2 |
Ho3Pu (mp-1006115) | 0.0000 | 0.653 | 2 |
Ac3Sn (mp-861939) | 0.0000 | 0.000 | 2 |
U (mp-1008669) | 0.0000 | 0.372 | 1 |
Rh (mp-74) | 0.0000 | 0.000 | 1 |
Pb (mp-20483) | 0.0000 | 0.000 | 1 |
Mg (mp-1056702) | 0.0000 | 0.000 | 1 |
N2 (mp-1056857) | 0.0000 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ga_d B |
Final Energy/Atom-3.2068 eV |
Corrected Energy-12.8273 eV
-12.8273 eV = -12.8273 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)