Final Magnetic Moment2.000 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-1.741 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.234 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. |
Density4.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaRhO3 + CaFeO3 + O2 + RhO2 |
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 MauguinR32 [155] |
HallR 3 2" |
Point Group32 |
Crystal Systemtrigonal |
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> | 74.0 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 293.2 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 1> | 122.6 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 169.3 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 169.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 222.0 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 169.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 293.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 222.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 74.0 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 293.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 222.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 184.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 245.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 296.0 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 296.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 245.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 296.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 74.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 222.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 222.0 |
Al (mp-134) | <1 0 0> | <1 0 1> | 245.2 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 293.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 222.0 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 293.2 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 74.0 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 293.2 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 222.0 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 74.0 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 222.0 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 222.0 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 1> | 184.7 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 293.2 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 293.2 |
Mg (mp-153) | <1 0 0> | <1 1 1> | 184.7 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 293.2 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 222.0 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 222.0 |
LaF3 (mp-905) | <1 0 1> | <1 0 0> | 293.2 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 1> | 184.7 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 1> | 184.7 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 74.0 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 74.0 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 296.0 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 222.0 |
C (mp-48) | <1 0 1> | <0 0 1> | 296.0 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 296.0 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 222.0 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 293.2 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 0> | 169.3 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaLaI5 (mp-770473) | 0.5831 | 0.025 | 3 |
Sr6(RhO3)5 (mp-4048) | 0.6117 | 0.000 | 3 |
Sr4Cr3O9 (mp-566516) | 0.5556 | 0.158 | 3 |
Sr6(CoO3)5 (mp-19235) | 0.6398 | 0.062 | 3 |
Sr6(RhO3)5 (mp-561047) | 0.5936 | 0.000 | 3 |
Ca2CoRhO6 (mvc-13129) | 0.6639 | 0.209 | 4 |
Ca5Mn2(NiO6)2 (mvc-13112) | 0.6891 | 0.103 | 4 |
Ca2FeRhO6 (mvc-14247) | 0.6090 | 0.299 | 4 |
Ca3Co2(RhO6)2 (mvc-14984) | 0.4552 | 0.189 | 4 |
Sr3NiPtO6 (mp-19166) | 0.6696 | 0.000 | 4 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Ca_sv Fe_pv Rh_pv O |
Final Energy/Atom-6.1184 eV |
Corrected Energy-130.1437 eV
-130.1437 eV = -116.2502 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 5.4660 eV (MP Advanced Correction)
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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)