Final Magnetic Moment0.999 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-2.552 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density4.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa2Mn3O8 + CaO + NiO |
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 MauguinR3c [167] |
Hall-R 3 2"c |
Point Group3m |
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) | <1 0 1> | <1 0 0> | 294.8 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 1> | 122.8 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 170.2 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 170.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 294.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 220.9 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 185.4 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 294.8 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 122.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 294.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 73.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 185.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 220.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 245.6 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 220.9 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 220.9 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 294.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 294.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 245.6 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 1> | 185.4 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 294.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 220.9 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 294.5 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 73.6 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 294.8 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 294.8 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 220.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 294.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 220.9 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 1> | 185.4 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 73.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 220.9 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 294.8 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 1> | 185.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 294.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 220.9 |
Al (mp-134) | <1 0 0> | <1 0 1> | 245.6 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 220.9 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 73.6 |
C (mp-48) | <1 0 1> | <0 0 1> | 294.5 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 294.8 |
ZrO2 (mp-2858) | <1 0 1> | <1 1 0> | 170.2 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 98.3 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 98.3 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 294.8 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 220.9 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 294.5 |
C (mp-66) | <1 1 1> | <0 0 1> | 294.5 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 220.9 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 294.8 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr4IrO6 (mp-9039) | 0.3039 | 0.000 | 3 |
Ca4PtO6 (mp-8568) | 0.2511 | 0.002 | 3 |
Sr4HfO6 (mp-779428) | 0.2765 | 0.065 | 3 |
Ca4IrO6 (mp-4100) | 0.2371 | 0.022 | 3 |
Ca4PdO6 (mp-10299) | 0.2344 | 0.000 | 3 |
Ca3TiNiO6 (mp-997184) | 0.1610 | 0.058 | 4 |
Sr3LiIrO6 (mp-6071) | 0.1890 | 0.000 | 4 |
Ca3MnCoO6 (mp-704674) | 0.1647 | 0.000 | 4 |
Ca3MnNiO6 (mvc-16517) | 0.1007 | 0.001 | 4 |
Ca3MnZnO6 (mp-19224) | 0.1310 | 0.013 | 4 |
InAs (mp-641533) | 0.7346 | 0.199 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Ca_sv Mn_pv Ni_pv O |
Final Energy/Atom-6.4221 eV |
Corrected Energy-157.9492 eV
Uncorrected energy = -141.2872 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-1.668 eV/atom x 2.0 atoms) = -3.3360 eV
Composition-based energy adjustment (-2.541 eV/atom x 2.0 atoms) = -5.0820 eV
Corrected energy = -157.9492 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)