Final Magnetic Moment0.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.402 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.018 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. |
Density4.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoO + CaRhO3 + CaO |
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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
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) | <1 0 1> | <0 1 0> | 293.1 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 250.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 179.4 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 293.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 167.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 299.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 83.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 175.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 250.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 119.6 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 299.0 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 239.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 179.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 83.5 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 59.8 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 299.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 299.0 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 179.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 299.0 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 59.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 299.0 |
GaSe (mp-1943) | <1 0 0> | <0 1 1> | 204.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 179.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 179.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 293.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 179.4 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 234.5 |
BN (mp-984) | <0 0 1> | <0 1 0> | 293.1 |
BN (mp-984) | <1 0 0> | <1 1 0> | 251.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 83.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 179.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 293.1 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 250.6 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 175.9 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 299.0 |
LiTaO3 (mp-3666) | <1 1 1> | <0 0 1> | 250.6 |
Al (mp-134) | <1 0 0> | <0 1 0> | 293.1 |
Al (mp-134) | <1 1 0> | <1 0 0> | 179.4 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 299.0 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 179.4 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 175.9 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 239.2 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 239.2 |
C (mp-66) | <1 0 0> | <0 1 0> | 117.3 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 299.0 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 59.8 |
CdTe (mp-406) | <1 1 1> | <1 0 0> | 299.0 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 175.9 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 179.4 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 299.0 |
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 |
---|---|---|---|
Ca3CoRhO6 (mvc-16479) | 0.1686 | 0.018 | 4 |
Sr3MgIrO6 (mp-9454) | 0.1776 | 0.000 | 4 |
Sr3ZnRhO6 (mp-18330) | 0.1684 | 0.000 | 4 |
Sr3ZnPtO6 (mp-6730) | 0.1503 | 0.000 | 4 |
Sr3ZnIrO6 (mp-6723) | 0.1740 | 0.000 | 4 |
Tl2S (mp-667) | 0.7105 | 0.001 | 2 |
Tl2S (mp-556516) | 0.6610 | 0.000 | 2 |
Sr4HfO6 (mp-779428) | 0.4443 | 0.065 | 3 |
Rb4TmI6 (mp-568627) | 0.4820 | 0.068 | 3 |
Sr15Pd5O24 (mp-760103) | 0.3934 | 0.019 | 3 |
Ca3(CoO3)2 (mp-18792) | 0.2608 | 0.071 | 3 |
Ba4ZrO6 (mp-769391) | 0.4697 | 0.054 | 3 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Ca_sv Co Rh_pv O |
Final Energy/Atom-6.4066 eV |
Corrected Energy-304.9295 eV
Uncorrected energy = -281.8895 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-1.638 eV/atom x 4.0 atoms) = -6.5520 eV
Corrected energy = -304.9295 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)