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-0.056 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.027 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. |
Density3.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg3Cd |
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] |
---|---|---|---|---|
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.000 | 252.7 |
Bi2Te3 (mp-34202) | <1 0 0> | <1 0 0> | 0.002 | 139.0 |
Fe2O3 (mp-24972) | <1 0 1> | <1 1 0> | 0.002 | 224.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.005 | 84.2 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.006 | 84.2 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.006 | 252.7 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.008 | 252.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.009 | 39.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.010 | 56.1 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.010 | 258.1 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 0.013 | 158.8 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.014 | 178.7 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 1> | 0.017 | 171.9 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 0.018 | 317.6 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.019 | 99.3 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 0.021 | 137.5 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.021 | 79.4 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.022 | 178.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.024 | 252.7 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 0.025 | 196.5 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.030 | 308.8 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.031 | 178.7 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 0.041 | 137.5 |
C (mp-48) | <1 0 1> | <1 1 0> | 0.043 | 336.9 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.044 | 56.1 |
Mg (mp-153) | <1 1 0> | <1 1 1> | 0.049 | 171.9 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.050 | 99.3 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.052 | 178.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 0.053 | 297.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 0.055 | 139.0 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 0.055 | 317.6 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.057 | 158.8 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.057 | 252.7 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 0.060 | 280.7 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.061 | 224.6 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.062 | 34.4 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.065 | 178.7 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 0.066 | 196.5 |
Cu (mp-30) | <1 1 1> | <1 1 0> | 0.069 | 112.3 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.070 | 252.7 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.071 | 84.2 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 0.071 | 377.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.076 | 218.4 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.076 | 178.7 |
WS2 (mp-224) | <1 1 1> | <1 1 1> | 0.080 | 240.7 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 0.082 | 178.7 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.082 | 252.7 |
WS2 (mp-224) | <1 1 0> | <1 1 1> | 0.084 | 309.4 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.085 | 139.0 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.085 | 139.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
51 | 34 | 34 | 0 | 0 | 0 |
34 | 51 | 34 | 0 | 0 | 0 |
34 | 34 | 51 | 0 | 0 | 0 |
0 | 0 | 0 | 22 | 0 | 0 |
0 | 0 | 0 | 0 | 22 | 0 |
0 | 0 | 0 | 0 | 0 | 22 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
40.2 | -15.9 | -15.9 | 0 | 0 | 0 |
-15.9 | 40.2 | -15.9 | 0 | 0 | 0 |
-15.9 | -15.9 | 40.2 | 0 | 0 | 0 |
0 | 0 | 0 | 45.2 | 0 | 0 |
0 | 0 | 0 | 0 | 45.2 | 0 |
0 | 0 | 0 | 0 | 0 | 45.2 |
Shear Modulus GV17 GPa |
Bulk Modulus KV40 GPa |
Shear Modulus GR14 GPa |
Bulk Modulus KR40 GPa |
Shear Modulus GVRH15 GPa |
Bulk Modulus KVRH40 GPa |
Elastic Anisotropy1.06 |
Poisson's Ratio0.33 |
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 |
CoPt3 (mp-922) | 0.0000 | 0.000 | 2 |
La3Ga (mp-20487) | 0.0000 | 0.045 | 2 |
Ge3B (mp-975611) | 0.0000 | 1.009 | 2 |
KPr3 (mp-974827) | 0.0000 | 0.441 | 2 |
Mn3Rh (mp-2577) | 0.0000 | 0.152 | 2 |
Na (mp-974558) | 0.0000 | 0.003 | 1 |
Br (mp-998870) | 0.0000 | 0.666 | 1 |
Mn (mp-8634) | 0.0000 | 0.083 | 1 |
Pb (mp-20483) | 0.0000 | 0.000 | 1 |
Cu (mp-30) | 0.0000 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Cd |
Final Energy/Atom-1.4869 eV |
Corrected Energy-5.9475 eV
-5.9475 eV = -5.9475 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)