Final Magnetic Moment5.000 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-2.984 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.036 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. |
Density8.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe2O3 + Lu2O3 |
Band Gap1.608 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
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] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <1 1 0> | 234.8 |
TiO2 (mp-2657) | <0 0 1> | <1 0 1> | 259.2 |
LiAlO2 (mp-3427) | <1 0 0> | <0 1 1> | 99.4 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 259.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 29.3 |
Cu (mp-30) | <1 0 0> | <1 1 0> | 117.4 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 293.5 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 198.8 |
MgO (mp-1265) | <1 0 0> | <1 1 0> | 234.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 198.8 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 128.4 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 87.8 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 0> | 293.5 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 160.7 |
Au (mp-81) | <1 0 0> | <1 1 0> | 293.5 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 204.8 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 146.3 |
C (mp-66) | <1 0 0> | <0 1 0> | 321.4 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 256.7 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 213.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 281.2 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 299.5 |
SiC (mp-11714) | <1 0 1> | <0 1 0> | 160.7 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 327.9 |
Mg (mp-153) | <1 0 0> | <0 1 1> | 49.7 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 200.9 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 234.8 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 347.9 |
TiO2 (mp-390) | <0 0 1> | <1 1 0> | 58.7 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 128.4 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 248.5 |
TiO2 (mp-2657) | <1 0 1> | <1 0 1> | 51.8 |
ZrO2 (mp-2858) | <1 1 -1> | <0 1 0> | 321.4 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 293.5 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 160.7 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 29.3 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 146.3 |
CdTe (mp-406) | <1 1 0> | <0 1 1> | 248.5 |
ZrO2 (mp-2858) | <0 1 1> | <1 1 1> | 196.7 |
InSb (mp-20012) | <1 1 0> | <0 1 1> | 248.5 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 234.0 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 146.3 |
ZrO2 (mp-2858) | <1 1 1> | <1 0 0> | 256.7 |
SiC (mp-7631) | <1 0 1> | <1 1 0> | 234.8 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 87.8 |
WSe2 (mp-1821) | <0 0 1> | <0 1 0> | 321.4 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 321.4 |
Al2O3 (mp-1143) | <1 0 0> | <0 1 1> | 248.5 |
BN (mp-984) | <1 0 0> | <1 1 0> | 58.7 |
C (mp-48) | <1 0 0> | <1 0 0> | 171.1 |
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 |
---|---|---|---|
MgMnO3 (mvc-15853) | 0.0984 | 0.077 | 3 |
GdScO3 (mp-5690) | 0.1160 | 0.012 | 3 |
TbScO3 (mp-31119) | 0.0922 | 0.018 | 3 |
DyScO3 (mp-31120) | 0.1059 | 0.026 | 3 |
LuCrO3 (mp-773298) | 0.0928 | 0.000 | 3 |
Mg2CoIrO6 (mvc-5791) | 0.2614 | 0.064 | 4 |
HoMg(FeO3)2 (mvc-10202) | 0.2627 | 0.066 | 4 |
CaHo(WO3)2 (mvc-10339) | 0.2405 | 0.140 | 4 |
CaHo(MoO3)2 (mvc-10340) | 0.2586 | 0.000 | 4 |
CaPr(SnO3)2 (mvc-9344) | 0.2133 | 0.132 | 4 |
Fe2O3 (mp-777192) | 0.5746 | 0.732 | 2 |
Al2O3 (mp-642363) | 0.4714 | 0.280 | 2 |
Cr3C2 (mp-570112) | 0.5664 | 0.030 | 2 |
Ga2O3 (mp-13134) | 0.5764 | 0.284 | 2 |
Fe2O3 (mp-1078361) | 0.5584 | 0.704 | 2 |
CaLaFeBiO6 (mvc-8967) | 0.3884 | 0.057 | 5 |
LaMgFeSnO6 (mvc-9082) | 0.3688 | 0.290 | 5 |
LaMgCrMoO6 (mvc-9867) | 0.3758 | 0.087 | 5 |
LaMgCrSbO6 (mvc-9859) | 0.3823 | 0.329 | 5 |
LaMgCrSnO6 (mvc-9925) | 0.3900 | 0.148 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Lu_3 Fe_pv O |
Final Energy/Atom-7.5831 eV |
Corrected Energy-168.9303 eV
Uncorrected energy = -151.6623 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-2.256 eV/atom x 4.0 atoms) = -9.0240 eV
Corrected energy = -168.9303 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)