Final Magnetic Moment4.997 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-2.918 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.046 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. |
Density6.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaCr2O4 + CaCrO4 + Cr2O3 + Ho2O3 |
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 MauguinPmn21 [31] |
HallP 2ac 2 |
Point Groupmm2 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 146.8 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 120.7 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 249.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 167.9 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 80.4 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 199.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 42.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 264.3 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 49.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 335.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 176.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 88.1 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 290.6 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 160.9 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 321.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 264.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 323.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 234.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 49.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 146.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 264.3 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 325.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 199.2 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 160.9 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 51.2 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 201.1 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 58.1 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 201.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 160.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 264.3 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 199.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 88.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 264.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 29.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 293.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 83.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 146.8 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 160.9 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 256.1 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 120.7 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 149.4 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 249.0 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 120.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 120.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 160.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 307.3 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 99.6 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 160.9 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 160.9 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 290.6 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TmAlO3 (mp-756281) | 0.1522 | 0.019 | 3 |
CeCrO3 (mp-780921) | 0.1171 | 0.052 | 3 |
SmFeO3 (mp-24989) | 0.1430 | 0.000 | 3 |
NdFeO3 (mp-24990) | 0.1516 | 0.129 | 3 |
CaRuO3 (mp-20947) | 0.1310 | 0.000 | 3 |
CaHoMn2O6 (mp-39739) | 0.0948 | 0.012 | 4 |
CaHoMn2O6 (mvc-11972) | 0.1074 | 0.012 | 4 |
La2CoIrO6 (mp-18862) | 0.1238 | 0.049 | 4 |
CaHo(FeO3)2 (mvc-10314) | 0.0954 | 0.000 | 4 |
CaHoTi2O6 (mvc-9927) | 0.0948 | 0.004 | 4 |
Pb3O4 (mp-636813) | 0.6961 | 0.038 | 2 |
U2S3 (mp-672690) | 0.7277 | 0.220 | 2 |
Al2O3 (mp-642363) | 0.6760 | 0.280 | 2 |
Cr3C2 (mp-570112) | 0.7156 | 0.030 | 2 |
CaLaMgTaO6 (mp-684801) | 0.1979 | 0.000 | 5 |
CaLaFeMoO6 (mvc-9015) | 0.2032 | 0.206 | 5 |
CaLaCrMoO6 (mvc-9974) | 0.1904 | 0.014 | 5 |
CaLaCrWO6 (mvc-9998) | 0.1984 | 0.056 | 5 |
CaLaMnRuO6 (mp-690556) | 0.1704 | 0.080 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Ca_sv Ho_3 Cr_pv O |
Final Energy/Atom-7.6523 eV |
Corrected Energy-169.5254 eV
-169.5254 eV = -153.0459 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 8.0520 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)