Final Magnetic Moment0.657 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-1.896 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.437 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. |
Density6.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZn(FeO2)2 + O2 + 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) | <0 0 1> | <1 0 1> | 50.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 124.1 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 1> | 250.9 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 141.9 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 150.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 170.3 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 198.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 82.7 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 50.2 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 194.9 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 57.3 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 286.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 165.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 41.4 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 198.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 248.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 28.4 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 124.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 85.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 330.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 82.7 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 158.5 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 250.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 289.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 316.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 141.9 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 292.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 165.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 255.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 124.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 85.2 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 158.5 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 330.9 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 286.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 277.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 248.2 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 250.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 227.1 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 158.5 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 369.0 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 248.2 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 286.4 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 194.9 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 158.5 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 158.5 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 194.9 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 250.9 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 124.1 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 146.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 165.5 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaSbO3 (mvc-3834) | 0.2050 | 0.119 | 3 |
MnTlO3 (mp-770870) | 0.2111 | 0.054 | 3 |
CaMoO3 (mp-19012) | 0.2251 | 0.006 | 3 |
CeScO3 (mp-777413) | 0.2278 | 0.025 | 3 |
TiMnO3 (mp-565904) | 0.2259 | 0.060 | 3 |
HoMgTi2O6 (mvc-9843) | 0.1083 | 0.058 | 4 |
HoMgCr2O6 (mvc-10197) | 0.1438 | 1.320 | 4 |
HoMg(FeO3)2 (mvc-10202) | 0.1456 | 0.069 | 4 |
HoMn2ZnO6 (mvc-10215) | 0.0852 | 0.111 | 4 |
HoZnCr2O6 (mvc-10225) | 0.1255 | 0.123 | 4 |
Pb3O4 (mp-636813) | 0.6796 | 0.038 | 2 |
Al2O3 (mp-642363) | 0.6130 | 0.280 | 2 |
Cr3C2 (mp-570112) | 0.6881 | 0.030 | 2 |
Mn5O8 (mp-18922) | 0.6991 | 0.009 | 2 |
Mn5O8 (mp-715008) | 0.6987 | 0.009 | 2 |
Mg3AlFe(SiO4)3 (mp-699146) | 0.2432 | 0.311 | 5 |
LaMgFeSnO6 (mvc-9082) | 0.2659 | 0.293 | 5 |
LaMgCrMoO6 (mvc-9867) | 0.2502 | 0.712 | 5 |
LaMgCrSbO6 (mvc-9859) | 0.2190 | 0.842 | 5 |
LaMgCrSnO6 (mvc-9925) | 0.2441 | 0.773 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Ho_3 Zn Fe_pv O |
Final Energy/Atom-6.1753 eV |
Corrected Energy-142.8649 eV
-142.8649 eV = -123.5054 eV (uncorrected energy) - 10.9320 eV (MP Advanced Correction) - 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)