Final Magnetic Moment0.006 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-1.876 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.209 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. |
Density4.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaRhO3 + Ca(CoO2)4 + O2 + 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 [5] |
HallC 2y |
Point Group2 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 251.9 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 -1> | 293.5 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 251.9 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 251.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 234.5 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 106.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 117.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 167.9 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 227.0 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 293.5 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 283.7 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 244.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 84.0 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 58.6 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 293.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 283.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 117.3 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 234.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 84.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 175.9 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 293.1 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 234.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 195.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 84.0 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 293.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 175.9 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 293.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 175.9 |
BN (mp-984) | <0 0 1> | <0 1 1> | 202.7 |
BN (mp-984) | <1 0 1> | <0 1 0> | 283.7 |
BN (mp-984) | <1 1 0> | <0 1 0> | 170.2 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 293.1 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 -1> | 293.5 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 251.9 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 175.9 |
MoS2 (mp-1434) | <1 0 0> | <1 0 -1> | 195.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 293.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 175.9 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 234.5 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 175.9 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 251.9 |
CdTe (mp-406) | <1 1 1> | <1 0 0> | 293.1 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 283.7 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 293.1 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 234.5 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 -1> | 293.5 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 251.9 |
LiTaO3 (mp-3666) | <1 1 1> | <0 0 1> | 251.9 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 234.5 |
C (mp-66) | <1 1 0> | <0 1 0> | 340.5 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NbTe5Pd (mp-28616) | 0.6250 | 0.021 | 3 |
TlCdI3 (mp-27252) | 0.6633 | 0.017 | 3 |
SrZrSe3 (mp-541570) | 0.6811 | 0.027 | 3 |
Sr4Cr3O9 (mp-566516) | 0.6074 | 0.158 | 3 |
TaTe5Pt (mp-14815) | 0.6477 | 0.000 | 3 |
Ca5Sc2(CoO6)2 (mvc-13126) | 0.4510 | 0.013 | 4 |
Ca5Mn2(NiO6)2 (mvc-13112) | 0.3789 | 0.106 | 4 |
Ca2MnNiO6 (mvc-10906) | 0.4639 | 0.317 | 4 |
Ca2FeRhO6 (mvc-14247) | 0.2788 | 0.298 | 4 |
Ca3Co2(RhO6)2 (mvc-14984) | 0.5076 | 0.261 | 4 |
Na3HoTi2Nb2O12 (mp-676988) | 0.7397 | 0.009 | 5 |
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-6.0807 eV |
Corrected Energy-133.1347 eV
Uncorrected energy = -121.6147 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 2.0 atoms) = -3.2760 eV
Corrected energy = -133.1347 eV
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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)