Final Magnetic Moment1.000 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-2.295 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.039 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. |
Density5.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa(CoO2)4 + CaO + Pr2O3 |
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 MauguinPc [7] |
HallP 2yc |
Point Groupm |
Crystal Systemmonoclinic |
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> | <0 1 1> | 50.2 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 145.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 150.5 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 122.5 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 250.8 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 50.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 174.7 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 204.2 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 81.7 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 200.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 29.1 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 40.8 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 204.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 262.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 163.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 87.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 87.4 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 285.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 29.1 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 326.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 287.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 81.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 326.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 233.0 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 163.3 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 250.8 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 122.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 122.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 87.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 163.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 262.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 145.6 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 163.3 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 326.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 262.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 145.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 245.0 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 251.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 349.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 145.6 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 324.3 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 200.6 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 163.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 262.1 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 320.4 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 251.9 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 122.5 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 150.5 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 100.3 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 163.3 |
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 |
---|---|---|---|
CaGeO3 (mp-8130) | 0.2460 | 0.107 | 3 |
CaVO3 (mvc-13158) | 0.1892 | 0.024 | 3 |
PrCoO3 (mp-24849) | 0.2091 | 0.000 | 3 |
CaVO3 (mp-25150) | 0.2343 | 0.001 | 3 |
EuMnO3 (mp-25667) | 0.2339 | 0.000 | 3 |
CaPrMn2O6 (mvc-15049) | 0.1962 | 0.000 | 4 |
CaPr(CuO3)2 (mvc-9276) | 0.1981 | 0.048 | 4 |
CaPrV2O6 (mvc-9618) | 0.1762 | 0.069 | 4 |
CaPr(NiO3)2 (mvc-9646) | 0.1884 | 0.017 | 4 |
CaLaCr2O6 (mvc-9971) | 0.1865 | 0.030 | 4 |
Pb3O4 (mp-636813) | 0.7322 | 0.038 | 2 |
Pb2O3 (mp-690722) | 0.7317 | 0.211 | 2 |
SrLaNiRuO6 (mp-694873) | 0.1584 | 0.136 | 5 |
CaLaCrCuO6 (mvc-10031) | 0.1603 | 0.235 | 5 |
CaLaTiMnO6 (mvc-16554) | 0.1529 | 0.086 | 5 |
CaLaCrNiO6 (mvc-9984) | 0.1691 | 0.075 | 5 |
CaLaTiMnO6 (mp-40866) | 0.1442 | 0.086 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Ca_sv Pr_3 Co O |
Final Energy/Atom-6.5673 eV |
Corrected Energy-146.1428 eV
Uncorrected energy = -131.3468 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-1.638 eV/atom x 4.0 atoms) = -6.5520 eV
Corrected energy = -146.1428 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)