Final Magnetic Moment0.091 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-0.175 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. |
Density6.73 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 MauguinPm3n [223] |
Hall-P 4n 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
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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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.004 | 158.9 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.005 | 114.7 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.008 | 229.4 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.011 | 278.1 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.016 | 114.7 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 0.020 | 292.0 |
CaF2 (mp-2741) | <1 1 1> | <1 1 1> | 0.021 | 158.9 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.021 | 129.8 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.028 | 119.2 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.029 | 97.3 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.034 | 158.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.035 | 119.2 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.044 | 183.5 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 0.045 | 160.6 |
Te2W (mp-22693) | <1 1 1> | <1 1 0> | 0.047 | 227.1 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.053 | 158.9 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 0.058 | 158.9 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.059 | 206.5 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.059 | 129.8 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.060 | 158.9 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 0.063 | 114.7 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.066 | 229.4 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.072 | 259.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.075 | 206.5 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.089 | 114.7 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 1> | 0.094 | 278.1 |
Au (mp-81) | <1 1 1> | <1 1 1> | 0.096 | 119.2 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.098 | 97.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 0.108 | 275.3 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 0.112 | 206.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.115 | 259.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.123 | 206.5 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.135 | 91.8 |
GaTe (mp-542812) | <1 0 0> | <1 1 0> | 0.135 | 227.1 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 0> | 0.136 | 259.5 |
C (mp-48) | <1 0 0> | <1 1 0> | 0.138 | 324.4 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.139 | 129.8 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 0.149 | 356.9 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 1> | 0.151 | 278.1 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.151 | 114.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.154 | 114.7 |
WSe2 (mp-1821) | <1 0 1> | <1 0 0> | 0.156 | 206.5 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.156 | 183.5 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.163 | 114.7 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.163 | 114.7 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 1> | 0.170 | 278.1 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 0.187 | 344.1 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.190 | 367.1 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.191 | 206.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 0.198 | 114.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
264 | 120 | 120 | 0 | 0 | 0 |
120 | 264 | 120 | 0 | 0 | 0 |
120 | 120 | 264 | 0 | 0 | 0 |
0 | 0 | 0 | 24 | 0 | 0 |
0 | 0 | 0 | 0 | 24 | 0 |
0 | 0 | 0 | 0 | 0 | 24 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.3 | -1.7 | -1.7 | 0 | 0 | 0 |
-1.7 | 5.3 | -1.7 | 0 | 0 | 0 |
-1.7 | -1.7 | 5.3 | 0 | 0 | 0 |
0 | 0 | 0 | 41.9 | 0 | 0 |
0 | 0 | 0 | 0 | 41.9 | 0 |
0 | 0 | 0 | 0 | 0 | 41.9 |
Shear Modulus GV43 GPa |
Bulk Modulus KV168 GPa |
Shear Modulus GR33 GPa |
Bulk Modulus KR168 GPa |
Shear Modulus GVRH38 GPa |
Bulk Modulus KVRH168 GPa |
Elastic Anisotropy1.60 |
Poisson's Ratio0.40 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mo3Os (mp-801) | 0.0000 | 0.011 | 2 |
Cr3Os (mp-416) | 0.0000 | 0.030 | 2 |
V3Rh (mp-1578) | 0.0000 | 0.000 | 2 |
Ti3As (mp-12071) | 0.0000 | 0.165 | 2 |
Nb3Ge (mp-1373) | 0.0000 | 0.052 | 2 |
Cs (mp-949029) | 0.0000 | 0.047 | 1 |
F2 (mp-21848) | 0.0000 | 0.000 | 1 |
Rb (mp-974620) | 0.0000 | 0.036 | 1 |
Cr (mp-17) | 0.0000 | 0.085 | 1 |
W (mp-11334) | 0.0000 | 0.087 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: V_pv Ga_d |
Final Energy/Atom-7.7441 eV |
Corrected Energy-61.9524 eV
-61.9524 eV = -61.9524 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)