Final Magnetic Moment7.000 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 / Atom-3.066 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. |
Density6.83 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.481 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] |
---|---|---|---|
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 220.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 73.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 104.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 208.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 208.2 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 294.5 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 220.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 294.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 220.9 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 208.2 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 73.6 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 104.1 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 127.5 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 73.6 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 104.1 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 127.5 |
C (mp-66) | <1 1 1> | <1 0 0> | 220.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 147.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 294.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 104.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 294.5 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 73.6 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 104.1 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 147.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 147.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 147.2 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 73.6 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 104.1 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 104.1 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 1> | 255.0 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 208.2 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 294.5 |
Al (mp-134) | <1 0 0> | <1 0 0> | 147.2 |
Al (mp-134) | <1 1 0> | <1 1 0> | 208.2 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 294.5 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 208.2 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 294.5 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 208.2 |
Si (mp-149) | <1 0 0> | <1 0 0> | 147.2 |
Au (mp-81) | <1 0 0> | <1 0 0> | 294.5 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 220.9 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 294.5 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 127.5 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 294.5 |
GaTe (mp-542812) | <1 0 1> | <1 0 0> | 294.5 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 147.2 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 73.6 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 104.1 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 294.5 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 147.2 |
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 |
---|---|---|---|
Eu3TaO6 (mp-21406) | 0.0424 | 0.112 | 3 |
Sc(NF2)3 (mp-1078490) | 0.0062 | 1.380 | 3 |
Ti(NF2)3 (mp-1080110) | 0.1075 | 1.493 | 3 |
Co(IN2)3 (mp-1078734) | 0.0460 | 2.051 | 3 |
Co(IN2)3 (mp-1084766) | 0.1057 | 2.051 | 3 |
Ba2YbNbO6 (mp-991768) | 0.0045 | 0.009 | 4 |
Ba2TbIrO6 (mp-12410) | 0.0026 | 0.000 | 4 |
Ba2GdNbO6 (mp-19996) | 0.0027 | 0.005 | 4 |
Sr2TbReO6 (mp-13937) | 0.0016 | 0.089 | 4 |
Cs2KSmCl6 (mp-1079871) | 0.0026 | 0.000 | 4 |
Ca3Sb2 (mp-1013546) | 0.3209 | 0.421 | 2 |
Ba3Sb2 (mp-1013582) | 0.3209 | 0.416 | 2 |
Ca3Bi2 (mp-1013735) | 0.3209 | 0.363 | 2 |
Sr3Sb2 (mp-1013583) | 0.3209 | 0.378 | 2 |
Ba3Bi2 (mp-1013736) | 0.3209 | 0.386 | 2 |
BaLiPrTeO6 (mp-41219) | 0.1423 | 0.070 | 5 |
BaSrLaBiO6 (mp-40802) | 0.0570 | 0.309 | 5 |
BaLaTaMnO6 (mp-41283) | 0.1557 | 0.117 | 5 |
BaLiLaTeO6 (mp-40189) | 0.1286 | 0.030 | 5 |
BaLaTaMnO6 (mp-622599) | 0.1572 | 0.117 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.7435 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Gd Sb O |
Final Energy/Atom-7.8177 eV |
Corrected Energy-82.3909 eV
-82.3909 eV = -78.1772 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)
|
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)