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-0.555 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. |
Density9.03 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 88.1 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 311.4 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 107.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 311.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 311.4 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 264.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 311.4 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 107.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 311.4 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 249.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 62.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 311.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 311.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 311.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 176.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 249.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 176.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 88.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 186.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 62.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 186.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 311.4 |
BN (mp-984) | <1 0 0> | <1 1 0> | 176.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 264.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 249.1 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 176.2 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 176.2 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 264.2 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 107.9 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 264.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 311.4 |
BN (mp-984) | <1 1 0> | <1 0 0> | 311.4 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 88.1 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 186.8 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 311.4 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 249.1 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 62.3 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 62.3 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 311.4 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 311.4 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 186.8 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 62.3 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 249.1 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 186.8 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 186.8 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 88.1 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 311.4 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 62.3 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 107.9 |
Si (mp-149) | <1 0 0> | <1 0 0> | 62.3 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MgInAg2 (mp-973088) | 0.0000 | 0.000 | 3 |
ZnCuPt2 (mp-971739) | 0.0000 | 0.001 | 3 |
Yb2PtAu (mp-977553) | 0.0000 | 0.000 | 3 |
SmAlAg2 (mp-862749) | 0.0000 | 0.017 | 3 |
TmMgHg2 (mp-865981) | 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 |
Yb3Tc (mp-979954) | 0.0000 | 0.416 | 2 |
Rb3Sn (mp-974789) | 0.0000 | 0.152 | 2 |
Ni3H (mp-973895) | 0.0000 | 0.540 | 2 |
PmH3 (mp-862910) | 0.0000 | 0.000 | 2 |
EuCd3 (mp-864634) | 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 | 0.446 | 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: Ca_sv Ac Hg |
Final Energy/Atom-2.2387 eV |
Corrected Energy-8.9546 eV
-8.9546 eV = -8.9546 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)