Final Magnetic Moment0.007 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-0.030 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density0.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3Mg |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
CdS (mp-672) | <1 0 1> | <1 0 0> | -0.038 | 130.4 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | -0.020 | 279.4 |
BN (mp-984) | <1 0 1> | <1 0 0> | -0.019 | 223.5 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | -0.018 | 186.3 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | -0.018 | 186.3 |
PbS (mp-21276) | <1 1 1> | <1 0 0> | -0.017 | 186.3 |
C (mp-66) | <1 1 1> | <1 0 0> | -0.011 | 111.8 |
InP (mp-20351) | <1 1 1> | <1 0 0> | -0.011 | 186.3 |
Mg (mp-153) | <0 0 1> | <1 0 0> | -0.010 | 186.3 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | -0.009 | 111.8 |
ZnTe (mp-2176) | <1 1 1> | <1 0 0> | -0.006 | 335.3 |
CdS (mp-672) | <0 0 1> | <1 0 0> | -0.004 | 93.1 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | -0.003 | 335.3 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | -0.001 | 353.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.001 | 149.0 |
Cu (mp-30) | <1 1 1> | <1 0 0> | 0.001 | 111.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 0.001 | 279.4 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.001 | 149.0 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.004 | 223.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.006 | 149.0 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 0.006 | 225.8 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 0.007 | 225.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.007 | 210.7 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 0.007 | 210.7 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 0.009 | 184.4 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.010 | 167.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 0.010 | 279.4 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 0.010 | 225.8 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.010 | 167.6 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 0.010 | 184.4 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.012 | 52.7 |
C (mp-48) | <1 1 1> | <1 0 0> | 0.014 | 204.9 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.015 | 242.2 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.015 | 105.4 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 0.018 | 353.9 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 0.018 | 149.0 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 0.019 | 225.8 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | 0.020 | 316.1 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.020 | 316.7 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 0.021 | 225.8 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 0.021 | 131.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 0.021 | 93.1 |
BN (mp-984) | <1 0 0> | <1 1 0> | 0.022 | 289.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.022 | 167.6 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.022 | 93.1 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.023 | 167.6 |
InSb (mp-20012) | <1 1 1> | <1 1 1> | 0.024 | 225.8 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 1> | 0.024 | 96.8 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.025 | 149.0 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 0.025 | 184.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
16 | 20 | 20 | 0 | 0 | 0 |
20 | 16 | 20 | 0 | 0 | 0 |
20 | 20 | 16 | 0 | 0 | 0 |
0 | 0 | 0 | 18 | 0 | 0 |
0 | 0 | 0 | 0 | 18 | 0 |
0 | 0 | 0 | 0 | 0 | 18 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-140.4 | 79 | 79 | 0 | 0 | 0 |
79 | -140.4 | 79 | 0 | 0 | 0 |
79 | 79 | -140.4 | 0 | 0 | 0 |
0 | 0 | 0 | 57 | 0 | 0 |
0 | 0 | 0 | 0 | 57 | 0 |
0 | 0 | 0 | 0 | 0 | 57 |
Shear Modulus GV10 GPa |
Bulk Modulus KV19 GPa |
Shear Modulus GR-7 GPa |
Bulk Modulus KR19 GPa |
Shear Modulus GVRH1 GPa |
Bulk Modulus KVRH19 GPa |
Elastic Anisotropy-11.79 |
Poisson's Ratio0.47 |
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 |
Rb3Cr (mp-975045) | 0.0000 | 0.715 | 2 |
NdY3 (mp-974865) | 0.0000 | 0.020 | 2 |
AcEr3 (mp-985300) | 0.0000 | 0.076 | 2 |
Ni3Hg (mp-973884) | 0.0000 | 0.221 | 2 |
Pm3Tl (mp-867199) | 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: Li_sv Mg_pv |
Final Energy/Atom-1.8615 eV |
Corrected Energy-7.4458 eV
-7.4458 eV = -7.4458 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)