Final Magnetic Moment0.002 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-0.284 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. |
Density2.83 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%)
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] |
---|---|---|---|---|
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.000 | 95.8 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.000 | 203.3 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.001 | 239.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.002 | 239.6 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.002 | 191.7 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.004 | 203.3 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 0.004 | 249.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.005 | 191.7 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.021 | 191.7 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.024 | 271.1 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 0.031 | 191.7 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.036 | 191.7 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.037 | 203.3 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.052 | 239.6 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.059 | 191.7 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.067 | 335.5 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 0> | 0.068 | 271.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.069 | 143.8 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.069 | 239.6 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.070 | 271.1 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 0.084 | 143.8 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.089 | 203.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.091 | 335.5 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.093 | 203.3 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 0.094 | 249.0 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.094 | 143.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 0.102 | 271.1 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.107 | 135.5 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.115 | 239.6 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.117 | 191.7 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.133 | 239.6 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.136 | 249.0 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.140 | 239.6 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.141 | 191.7 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 0.143 | 239.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.161 | 67.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 0.170 | 83.0 |
Ge (mp-32) | <1 1 1> | <1 0 0> | 0.172 | 287.5 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 0.175 | 287.5 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 0.180 | 335.5 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 0.186 | 287.5 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 0.190 | 203.3 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.213 | 239.6 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.219 | 287.5 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.225 | 287.5 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.247 | 67.8 |
Al (mp-134) | <1 1 1> | <1 1 1> | 0.260 | 83.0 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.273 | 203.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 0.314 | 166.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.329 | 335.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
89 | 53 | 53 | 0 | 0 | 0 |
53 | 89 | 53 | 0 | 0 | 0 |
53 | 53 | 89 | 0 | 0 | 0 |
0 | 0 | 0 | 73 | 0 | 0 |
0 | 0 | 0 | 0 | 73 | 0 |
0 | 0 | 0 | 0 | 0 | 73 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
20.4 | -7.6 | -7.6 | 0 | 0 | 0 |
-7.6 | 20.4 | -7.6 | 0 | 0 | 0 |
-7.6 | -7.6 | 20.4 | 0 | 0 | 0 |
0 | 0 | 0 | 13.6 | 0 | 0 |
0 | 0 | 0 | 0 | 13.6 | 0 |
0 | 0 | 0 | 0 | 0 | 13.6 |
Shear Modulus GV51 GPa |
Bulk Modulus KV65 GPa |
Shear Modulus GR33 GPa |
Bulk Modulus KR65 GPa |
Shear Modulus GVRH42 GPa |
Bulk Modulus KVRH65 GPa |
Elastic Anisotropy2.83 |
Poisson's Ratio0.23 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
PaZnRu2 (mp-862843) | 0.0000 | 0.000 | 3 |
Yb2MgIn (mp-864756) | 0.0000 | 0.000 | 3 |
DyMgZn2 (mp-865142) | 0.0000 | 0.000 | 3 |
Tm2CdOs (mp-865284) | 0.0000 | 0.064 | 3 |
LiCd2Rh (mp-867115) | 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 |
Yb3Mn (mp-979955) | 0.0000 | 0.315 | 2 |
InSb3 (mp-975512) | 0.0000 | 0.245 | 2 |
LiCd3 (mp-973940) | 0.0000 | 0.000 | 2 |
Rb3Sm (mp-974816) | 0.0000 | 0.630 | 2 |
Li3Ge (mp-867342) | 0.0000 | 0.007 | 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: Mg_pv Sc_sv Al |
Final Energy/Atom-4.7871 eV |
Corrected Energy-19.1484 eV
-19.1484 eV = -19.1484 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)