Final Magnetic Moment0.959 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 / Atom0.628 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.628 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. |
Density1.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToK + Sc |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 128.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 128.6 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 157.4 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 257.1 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 272.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 272.7 |
Al (mp-134) | <1 1 0> | <1 1 0> | 257.1 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 90.9 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 128.6 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 157.4 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 257.1 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 90.9 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 272.7 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 272.7 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 90.9 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 128.6 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 128.6 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 0> | 257.1 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 272.7 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 157.4 |
Si (mp-149) | <1 1 1> | <1 1 1> | 157.4 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 0> | 257.1 |
TiO2 (mp-390) | <1 1 0> | <1 1 0> | 257.1 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 128.6 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 272.7 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 157.4 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | 128.6 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 128.6 |
CaF2 (mp-2741) | <1 1 1> | <1 1 1> | 157.4 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 257.1 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 181.8 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 128.6 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 157.4 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 181.8 |
Si (mp-149) | <1 1 0> | <1 1 0> | 128.6 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 0> | 257.1 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 181.8 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 257.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
22 | 27 | 27 | 0 | 0 | 0 |
27 | 22 | 27 | 0 | 0 | 0 |
27 | 27 | 22 | 0 | 0 | 0 |
0 | 0 | 0 | 4 | 0 | 0 |
0 | 0 | 0 | 0 | 4 | 0 |
0 | 0 | 0 | 0 | 0 | 4 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-130.6 | 71.9 | 71.9 | 0 | 0 | 0 |
71.9 | -130.6 | 71.9 | 0 | 0 | 0 |
71.9 | 71.9 | -130.6 | 0 | 0 | 0 |
0 | 0 | 0 | 237.5 | 0 | 0 |
0 | 0 | 0 | 0 | 237.5 | 0 |
0 | 0 | 0 | 0 | 0 | 237.5 |
Shear Modulus GV2 GPa |
Bulk Modulus KV25 GPa |
Shear Modulus GR-51 GPa |
Bulk Modulus KR25 GPa |
Shear Modulus GVRH-25 GPa |
Bulk Modulus KVRH25 GPa |
Elastic Anisotropy-5.15 |
Poisson's Ratio1.23 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ti2IrRh (mp-972328) | 0.0000 | 0.014 | 3 |
Ho2OsAu (mp-863736) | 0.0000 | 0.091 | 3 |
Tm2IrRu (mp-865381) | 0.0000 | 0.000 | 3 |
HfGaIr2 (mp-865998) | 0.0000 | 0.015 | 3 |
DyZrRu2 (mp-866009) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.088 | 4 |
LiMgSbPt (mp-571584) | 0.0000 | 0.086 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.096 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
K3Cd (mp-983062) | 0.0000 | 0.057 | 2 |
Ag3Ge (mp-985283) | 0.0000 | 0.099 | 2 |
Li3Zn (mp-976412) | 0.0000 | 0.006 | 2 |
PmCd3 (mp-862899) | 0.0000 | 0.000 | 2 |
Li3Pt (mp-867227) | 0.0000 | 0.000 | 2 |
Br (mp-673171) | 0.0000 | 0.630 | 1 |
Ti (mp-73) | 0.0000 | 0.112 | 1 |
I (mp-684663) | 0.0000 | 0.469 | 1 |
Cr (mp-90) | 0.0000 | 0.000 | 1 |
Bi (mp-568610) | 0.0000 | 0.136 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Sc_sv |
Final Energy/Atom-1.7881 eV |
Corrected Energy-7.1526 eV
-7.1526 eV = -7.1526 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)