Final Magnetic Moment0.980 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-2.716 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.170 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. |
Density7.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToUO3 + CoO |
Band Gap0.697 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 MauguinImma [74] |
Hall-I 2b 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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) | <1 1 0> | <0 1 1> | 126.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 347.5 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 326.2 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 235.1 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 313.5 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 126.7 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 253.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 173.7 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 276.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 347.5 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 195.7 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 138.3 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 230.5 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 230.5 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 126.7 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 173.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 217.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 316.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 347.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 173.7 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 276.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 217.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 253.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 347.5 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 230.5 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 261.0 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 217.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 217.2 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 253.3 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 156.8 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 322.7 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 230.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 217.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 43.4 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 184.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 323.2 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 322.7 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 322.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 86.9 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 276.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 253.3 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 230.5 |
GaSe (mp-1943) | <1 1 0> | <0 1 0> | 230.5 |
GaSe (mp-1943) | <1 1 1> | <0 1 0> | 230.5 |
BN (mp-984) | <0 0 1> | <0 1 0> | 230.5 |
BN (mp-984) | <1 0 1> | <0 1 1> | 316.7 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 1 0> | 230.5 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 1 0> | 230.5 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 217.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 217.2 |
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 |
---|---|---|---|
LiAgF4 (mp-753209) | 0.2049 | 0.068 | 3 |
MgUO4 (mp-7858) | 0.1449 | 0.000 | 3 |
UCoO4 (mp-565596) | 0.1831 | 0.170 | 3 |
UMnO4 (mp-19173) | 0.1886 | 0.000 | 3 |
UMnO4 (mp-639978) | 0.2428 | 0.535 | 3 |
AlMo(WO4)2 (mvc-685) | 0.3679 | 0.075 | 4 |
YV(WO4)2 (mvc-706) | 0.3690 | 0.021 | 4 |
YMo(WO4)2 (mvc-742) | 0.3453 | 0.054 | 4 |
YCr(WO4)2 (mvc-807) | 0.3796 | 0.059 | 4 |
TaAl(WO4)2 (mvc-640) | 0.3891 | 0.088 | 4 |
HgF2 (mp-974603) | 0.3371 | 0.008 | 2 |
Na2O (mp-755072) | 0.4123 | 0.036 | 2 |
NdO2 (mp-754317) | 0.3842 | 0.298 | 2 |
OsO2 (mp-996) | 0.4140 | 0.000 | 2 |
SnO2 (mp-12978) | 0.4265 | 0.018 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: U Co O |
Final Energy/Atom-8.3005 eV |
Corrected Energy-108.3774 eV
Uncorrected energy = -99.6054 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-1.638 eV/atom x 2.0 atoms) = -3.2760 eV
Corrected energy = -108.3774 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)