Final Magnetic Moment7.999 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-1.873 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.089 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. |
Density4.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa(CoO2)2 |
Band Gap0.298 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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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 0> | 207.2 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 0> | 266.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 150.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 30.2 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 207.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 211.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 331.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 362.0 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 211.3 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 118.4 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 325.6 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 148.0 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 207.2 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 211.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 211.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 211.3 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 325.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 236.8 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 207.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 355.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 207.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 284.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 331.8 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 338.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 362.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 241.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 207.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 284.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 284.3 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 295.8 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 355.2 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 207.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 211.1 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 284.3 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 198.5 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 296.0 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 211.3 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 338.1 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 207.2 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 198.5 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 118.4 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 297.8 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 211.3 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 207.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 266.4 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 325.6 |
GaSe (mp-1943) | <1 0 0> | <0 1 0> | 207.2 |
BN (mp-984) | <0 0 1> | <0 1 0> | 207.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 150.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | 271.5 |
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 |
---|---|---|---|
BaTl2O4 (mp-755315) | 0.1935 | 0.023 | 3 |
NaMn2O4 (mp-774174) | 0.2510 | 0.089 | 3 |
Ca(CuO2)2 (mvc-6054) | 0.2538 | 0.177 | 3 |
CaMn2O4 (mvc-6407) | 0.2049 | 0.046 | 3 |
Ca(NiO2)2 (mvc-6416) | 0.2061 | 0.041 | 3 |
CaHoMn2O6 (mp-39739) | 0.5075 | 0.016 | 4 |
HoMg(NiO3)2 (mvc-10217) | 0.4752 | 0.080 | 4 |
HoZn(NiO3)2 (mvc-10247) | 0.5049 | 0.116 | 4 |
CaHo(CoO3)2 (mvc-10306) | 0.4740 | 0.084 | 4 |
CaHo(NiO3)2 (mvc-10338) | 0.4851 | 0.025 | 4 |
U2S3 (mp-672690) | 0.7406 | 0.173 | 2 |
Mn3O4 (mp-25696) | 0.6143 | 0.053 | 2 |
Fe3O4 (mp-715275) | 0.5929 | 0.111 | 2 |
Fe3O4 (mp-18731) | 0.5708 | 0.106 | 2 |
Mn3O4 (mp-715570) | 0.5745 | 0.053 | 2 |
Ca5Y3Ti5Mn3O24 (mp-743716) | 0.5306 | 0.020 | 5 |
Ca5Ho3Ti5Mn3O24 (mp-743699) | 0.5314 | 0.023 | 5 |
Ca5Dy3Ti5Mn3O24 (mp-743698) | 0.5287 | 0.020 | 5 |
CaDyMnSnO6 (mp-706325) | 0.5227 | 0.052 | 5 |
CaSmMnSnO6 (mp-698702) | 0.4960 | 0.048 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Ca_sv Co O |
Final Energy/Atom-6.0809 eV |
Corrected Energy-98.2464 eV
-98.2464 eV = -85.1320 eV (uncorrected energy) - 7.4960 eV (MP Advanced Correction) - 5.6183 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)