Final Magnetic Moment0.920 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-3.632 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density5.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaTiO3 + Ho2TiO5 + TiO |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 149.3 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 123.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 171.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 119.4 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 82.5 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 203.7 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 41.2 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 206.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 268.7 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 165.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 89.6 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 50.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 238.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 29.9 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 203.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 330.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 82.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 330.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 149.3 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 266.3 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 171.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 50.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 149.3 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 254.6 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 50.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 29.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 123.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 89.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 206.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 123.7 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 297.5 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 165.0 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 330.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 268.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 128.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 89.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 214.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 238.9 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 261.3 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 288.7 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 247.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 268.7 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 203.7 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 165.0 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 203.7 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 133.1 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 254.6 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 123.7 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 152.8 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 165.0 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CeCrO3 (mp-780921) | 0.1377 | 0.052 | 3 |
NdFeO3 (mp-601825) | 0.1483 | 0.129 | 3 |
SmFeO3 (mp-24989) | 0.1477 | 0.000 | 3 |
NdFeO3 (mp-24990) | 0.1455 | 0.129 | 3 |
CaRuO3 (mp-20947) | 0.1403 | 0.000 | 3 |
Ca2FeSbO6 (mvc-4117) | 0.1431 | 0.204 | 4 |
CaHoMn2O6 (mp-39739) | 0.0782 | 0.012 | 4 |
CaHoMn2O6 (mvc-11972) | 0.0584 | 0.012 | 4 |
CaHoCr2O6 (mvc-10297) | 0.0948 | 0.046 | 4 |
CaHo(FeO3)2 (mvc-10314) | 0.0510 | 0.000 | 4 |
Pb3O4 (mp-636813) | 0.7253 | 0.038 | 2 |
U2S3 (mp-672690) | 0.7218 | 0.220 | 2 |
Al2O3 (mp-642363) | 0.6698 | 0.280 | 2 |
Cr3C2 (mp-570112) | 0.7006 | 0.030 | 2 |
Mn3O4 (mp-715570) | 0.7458 | 0.053 | 2 |
CaLaMgTaO6 (mp-684801) | 0.2398 | 0.000 | 5 |
CaLaFeMoO6 (mvc-9015) | 0.2320 | 0.206 | 5 |
CaLaCrMoO6 (mvc-9974) | 0.2214 | 0.014 | 5 |
CaLaCrSnO6 (mvc-9999) | 0.2330 | 0.036 | 5 |
CaLaMnRuO6 (mp-690556) | 0.2227 | 0.080 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Ho_3 Ti_pv O |
Final Energy/Atom-8.4173 eV |
Corrected Energy-176.7738 eV
-176.7738 eV = -168.3464 eV (uncorrected energy) - 8.4275 eV (MP Anion 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)