Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.907 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.060 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. |
Density4.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiMnO3 |
Band Gap1.537 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 |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypePlane
|
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) | <0 0 1> | <1 0 1> | 49.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 149.0 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 1> | 248.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 81.8 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 193.8 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 118.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 40.9 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 197.2 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 284.1 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 140.8 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 122.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 84.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 168.9 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 197.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 315.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 225.2 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 284.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 284.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 193.8 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 157.8 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 193.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 163.6 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 276.1 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 157.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 170.5 |
GaSe (mp-1943) | <1 0 0> | <0 1 0> | 276.1 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 276.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 197.1 |
BN (mp-984) | <1 0 0> | <1 1 0> | 56.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 337.8 |
BN (mp-984) | <1 1 0> | <1 0 0> | 163.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 48.5 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 1> | 145.4 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 309.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 225.2 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 122.7 |
MoS2 (mp-1434) | <1 0 0> | <0 1 1> | 193.8 |
Al (mp-134) | <1 0 0> | <1 1 0> | 284.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 140.8 |
CdTe (mp-406) | <1 0 0> | <1 1 0> | 227.3 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 122.7 |
CdTe (mp-406) | <1 1 1> | <1 0 1> | 149.0 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 197.2 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 49.7 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 227.3 |
SiC (mp-7631) | <1 0 1> | <1 1 0> | 227.3 |
SiC (mp-7631) | <1 1 0> | <0 1 0> | 78.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 1> | 48.5 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 1> | 145.4 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 309.7 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YbHfO3 (mp-780387) | 0.0933 | 0.000 | 3 |
LaLuO3 (mp-22220) | 0.1221 | 0.011 | 3 |
CeScO3 (mp-777413) | 0.1222 | 0.025 | 3 |
CdSnO3 (mp-849371) | 0.1095 | 0.030 | 3 |
CaZrO3 (mp-4571) | 0.1139 | 0.000 | 3 |
Ca2SnIrO6 (mvc-5666) | 0.1831 | 0.067 | 4 |
Ca2SnSbO6 (mvc-3972) | 0.1081 | 0.076 | 4 |
Ca4Zr3TaO12 (mp-756837) | 0.1960 | 0.033 | 4 |
HoMn2ZnO6 (mvc-10215) | 0.2129 | 0.116 | 4 |
CaPr(SnO3)2 (mvc-9344) | 0.2056 | 0.132 | 4 |
U2S3 (mp-672690) | 0.6564 | 0.194 | 2 |
Al2O3 (mp-642363) | 0.6288 | 0.280 | 2 |
Mn5O8 (mp-18922) | 0.6476 | 0.009 | 2 |
Te2Ir (mp-1551) | 0.6869 | 0.006 | 2 |
Mn5O8 (mp-715008) | 0.6515 | 0.009 | 2 |
Mg3AlFe(SiO4)3 (mp-699146) | 0.2878 | 0.311 | 5 |
LaMgFeSnO6 (mvc-9082) | 0.2886 | 0.290 | 5 |
LaMgCrMoO6 (mvc-9867) | 0.2971 | 0.087 | 5 |
LaMgCrSbO6 (mvc-9859) | 0.2740 | 0.329 | 5 |
LaMgCrSnO6 (mvc-9925) | 0.2554 | 0.148 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Ti_pv Mn_pv O |
Final Energy/Atom-8.5291 eV |
Corrected Energy-185.4978 eV
Uncorrected energy = -170.5818 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 4.0 atoms) = -6.6720 eV
Corrected energy = -185.4978 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)