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-0.197 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. |
Density7.96 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 MauguinFm3m [225] |
Hall-F 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%)
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.002 | 67.0 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.003 | 94.7 |
MgAl2O4 (mp-3536) | <1 1 1> | <1 1 1> | 0.003 | 116.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.004 | 67.0 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.004 | 94.7 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 0.004 | 116.0 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.005 | 116.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.005 | 267.9 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.006 | 267.9 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.013 | 133.9 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 0.013 | 284.1 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.017 | 67.0 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.017 | 284.1 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.018 | 94.7 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.031 | 284.1 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.031 | 189.4 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 0.034 | 284.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.039 | 67.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.042 | 94.7 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 0.042 | 267.9 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 0.044 | 133.9 |
Ga2O3 (mp-886) | <0 1 0> | <1 1 0> | 0.046 | 284.1 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 0.051 | 200.9 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.056 | 189.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.058 | 67.0 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.062 | 94.7 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.066 | 189.4 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.069 | 267.9 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.069 | 267.9 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.089 | 267.9 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 0.098 | 94.7 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.099 | 200.9 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 0.104 | 94.7 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 0.112 | 133.9 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 0.112 | 200.9 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.114 | 133.9 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | 0.117 | 189.4 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.123 | 284.1 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.126 | 267.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 0.137 | 189.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.140 | 200.9 |
BN (mp-984) | <1 0 1> | <1 0 0> | 0.149 | 267.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.155 | 267.9 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.156 | 267.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 0.162 | 133.9 |
InP (mp-20351) | <1 0 0> | <1 1 0> | 0.168 | 284.1 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 0.170 | 133.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.181 | 267.9 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 0.186 | 94.7 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.196 | 267.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
27 | 21 | 21 | 0 | 0 | 0 |
21 | 27 | 21 | 0 | 0 | 0 |
21 | 21 | 27 | 0 | 0 | 0 |
0 | 0 | 0 | 9 | 0 | 0 |
0 | 0 | 0 | 0 | 9 | 0 |
0 | 0 | 0 | 0 | 0 | 9 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
115.3 | -50.3 | -50.3 | 0 | 0 | 0 |
-50.3 | 115.3 | -50.3 | 0 | 0 | 0 |
-50.3 | -50.3 | 115.3 | 0 | 0 | 0 |
0 | 0 | 0 | 108.1 | 0 | 0 |
0 | 0 | 0 | 0 | 108.1 | 0 |
0 | 0 | 0 | 0 | 0 | 108.1 |
Shear Modulus GV7 GPa |
Bulk Modulus KV23 GPa |
Shear Modulus GR5 GPa |
Bulk Modulus KR23 GPa |
Shear Modulus GVRH6 GPa |
Bulk Modulus KVRH23 GPa |
Elastic Anisotropy1.67 |
Poisson's Ratio0.38 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Pr2InAg (mp-978100) | 0.0000 | 0.007 | 3 |
NdZnAu2 (mp-977576) | 0.0000 | 0.028 | 3 |
Sm2TlAg (mp-972536) | 0.0000 | 0.000 | 3 |
Pr2CuIr (mp-861499) | 0.0000 | 0.062 | 3 |
HfGaRh2 (mp-865019) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.058 | 4 |
LiMgSbPt (mp-571584) | 0.0000 | 0.086 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.074 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
SbPt3 (mp-973353) | 0.0000 | 0.123 | 2 |
Mn3Al (mp-973149) | 0.0000 | 0.069 | 2 |
NdAu3 (mp-975073) | 0.0000 | 0.043 | 2 |
ReSn3 (mp-974545) | 0.0000 | 0.743 | 2 |
Ti3Os (mp-865899) | 0.0000 | 0.011 | 2 |
Br (mp-673171) | 0.0000 | 0.630 | 1 |
Ti (mp-73) | 0.0000 | 0.112 | 1 |
I (mp-684663) | 0.0000 | 0.446 | 1 |
Cr (mp-90) | 0.0000 | 0.000 | 1 |
Bi (mp-568610) | 0.0000 | 0.139 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Tl_d Bi |
Final Energy/Atom-2.6289 eV |
Corrected Energy-10.5155 eV
-10.5155 eV = -10.5155 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)