Final Magnetic Moment0.922 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-3.172 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.053 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. |
Density6.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCe5O9 + V2O3 + V |
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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypePlane
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 209.3 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 127.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 221.1 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 110.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 126.3 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 139.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 136.2 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 311.1 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 211.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 297.8 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 221.2 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 85.1 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 211.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 189.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 94.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 189.5 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 62.2 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 42.5 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 212.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 94.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 42.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 45.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 62.2 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 170.2 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 53.0 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 297.8 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 311.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 136.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 94.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 340.3 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 170.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 165.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 94.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 227.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 31.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 53.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 55.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 69.8 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 297.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 284.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 227.0 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 252.7 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 209.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 94.7 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 227.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 340.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 272.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 136.2 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 284.2 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 211.9 |
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 |
---|---|---|---|
TmCrO3 (mp-777503) | 0.0712 | 0.180 | 3 |
HoCrO3 (mp-769818) | 0.0781 | 0.171 | 3 |
ErCrO3 (mp-19063) | 0.0550 | 0.000 | 3 |
TbFeO3 (mp-24952) | 0.0794 | 0.001 | 3 |
DyCrO3 (mp-19381) | 0.0980 | 0.163 | 3 |
Sm2MgIrO6 (mp-980108) | 0.1745 | 0.006 | 4 |
Ca2SnSbO6 (mvc-3972) | 0.1938 | 0.076 | 4 |
Y2MnNiO6 (mp-19192) | 0.1969 | 0.000 | 4 |
HoMgMn2O6 (mvc-10195) | 0.1921 | 0.089 | 4 |
CaPr(SnO3)2 (mvc-9344) | 0.1856 | 0.132 | 4 |
U2S3 (mp-672690) | 0.6661 | 0.194 | 2 |
Al2O3 (mp-642363) | 0.5745 | 0.280 | 2 |
Cr3C2 (mp-570112) | 0.6207 | 0.030 | 2 |
Ga2O3 (mp-13134) | 0.6738 | 0.284 | 2 |
Fe2O3 (mp-1078361) | 0.6602 | 0.704 | 2 |
Mg11AlFeSi11O36 (mp-743592) | 0.3304 | 0.225 | 5 |
CaDyMnSnO6 (mp-706325) | 0.3285 | 0.211 | 5 |
LiLaNdSbO6 (mp-776091) | 0.3250 | 0.006 | 5 |
LaMgCrSbO6 (mvc-9859) | 0.3164 | 0.329 | 5 |
LaMgCrSnO6 (mvc-9925) | 0.3301 | 0.148 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Ce V_pv O |
Final Energy/Atom-8.3860 eV |
Corrected Energy-182.7638 eV
Uncorrected energy = -167.7198 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-1.700 eV/atom x 4.0 atoms) = -6.8000 eV
Corrected energy = -182.7638 eV
|
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)