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-1.864 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. |
Density4.29 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.285 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 MauguinPbca [61] |
Hall-P 2ac 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
sign indicates spin ↑ ↓
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 93.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 140.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 281.3 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 193.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 168.7 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 140.3 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 187.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 140.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 162.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 140.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 281.3 |
Al (mp-134) | <1 1 0> | <1 0 0> | 140.3 |
Al (mp-134) | <1 1 1> | <1 0 1> | 168.7 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 187.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 168.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 281.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 281.3 |
TiO2 (mp-2657) | <0 0 1> | <1 1 0> | 193.0 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 187.5 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 140.3 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 281.3 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 1> | 168.7 |
PbSe (mp-2201) | <1 0 0> | <1 1 0> | 193.0 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 1> | 168.7 |
Ni (mp-23) | <1 1 1> | <1 0 1> | 168.7 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 187.5 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 281.3 |
NdGaO3 (mp-3196) | <0 1 1> | <0 1 0> | 265.0 |
NdGaO3 (mp-3196) | <1 0 1> | <0 1 1> | 162.3 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 281.3 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 93.8 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 1> | 162.3 |
CdSe (mp-2691) | <1 0 0> | <1 1 0> | 193.0 |
WS2 (mp-224) | <1 0 0> | <0 1 0> | 132.5 |
C (mp-48) | <0 0 1> | <1 0 1> | 168.7 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 140.3 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 281.3 |
MgF2 (mp-1249) | <0 0 1> | <0 1 0> | 132.5 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 187.5 |
GaSb (mp-1156) | <1 0 0> | <1 1 0> | 193.0 |
SrTiO3 (mp-4651) | <1 0 1> | <0 1 0> | 265.0 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 1> | 168.7 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 187.5 |
ZnTe (mp-2176) | <1 0 0> | <1 1 0> | 193.0 |
SiC (mp-8062) | <1 0 0> | <1 1 0> | 193.0 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 187.5 |
ZnO (mp-2133) | <0 0 1> | <1 0 1> | 168.7 |
Ge (mp-32) | <1 1 0> | <1 0 0> | 140.3 |
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 |
---|---|---|---|
Ce(SO4)2 (mp-21947) | 0.2590 | 0.000 | 3 |
U(WO4)2 (mp-704795) | 0.2508 | 0.173 | 3 |
U(MoO4)2 (mp-704511) | 0.2522 | 0.146 | 3 |
Ce(WO4)2 (mp-779827) | 0.2516 | 0.109 | 3 |
Th(MoO4)2 (mp-19683) | 0.2327 | 0.000 | 3 |
NdTl(MoO4)2 (mp-604498) | 0.3946 | 0.000 | 4 |
RbPr(MoO4)2 (mp-565901) | 0.3783 | 0.000 | 4 |
SmTl(MoO4)2 (mp-19640) | 0.3951 | 0.010 | 4 |
RbLa(MoO4)2 (mp-19687) | 0.3966 | 0.000 | 4 |
EuTl(MoO4)2 (mp-542797) | 0.3929 | 0.418 | 4 |
TlCl2 (mp-27205) | 0.7183 | 0.000 | 2 |
TlBr2 (mp-27398) | 0.6992 | 0.000 | 2 |
InI2 (mp-29312) | 0.6441 | 0.000 | 2 |
InBr2 (mp-568108) | 0.6478 | 0.000 | 2 |
GaCl2 (mp-568848) | 0.6100 | 0.000 | 2 |
Na2YbMoPO8 (mp-579927) | 0.4478 | 0.055 | 5 |
K2HoPWO8 (mp-565678) | 0.4056 | 0.000 | 5 |
K2YbMoPO8 (mp-565817) | 0.3967 | 0.000 | 5 |
K2BiMoPO8 (mp-566924) | 0.3810 | 0.000 | 5 |
K2BiPWO8 (mp-566769) | 0.3813 | 0.001 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Se O |
Final Energy/Atom-6.1163 eV |
Corrected Energy-583.1813 eV
-583.1813 eV = -538.2347 eV (uncorrected energy) - 44.9466 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)