Final Magnetic Moment2.000 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-2.112 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density5.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
sign indicates spin ↑ ↓
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 1 1> | 279.2 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 285.1 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 302.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 233.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 302.0 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 151.0 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 279.2 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 93.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 311.6 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 217.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 226.5 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 108.5 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 93.1 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 155.8 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 226.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 326.5 |
BN (mp-984) | <1 0 1> | <0 1 0> | 302.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 163.2 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 226.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 272.1 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 186.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 226.5 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 285.1 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 226.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 311.6 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 226.5 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 279.2 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 1> | 93.1 |
CdTe (mp-406) | <1 0 0> | <1 1 0> | 217.0 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 155.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 326.5 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 326.5 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 151.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 217.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 155.8 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 108.8 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 272.1 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 217.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 285.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 155.8 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 75.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 272.1 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 272.1 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 272.1 |
BN (mp-984) | <0 0 1> | <0 1 0> | 302.0 |
MoS2 (mp-1434) | <1 0 0> | <0 1 1> | 279.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 217.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 226.5 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 75.5 |
TiO2 (mp-2657) | <0 0 1> | <1 1 0> | 108.5 |
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 |
---|---|---|---|
YAlO3 (mp-3792) | 0.0643 | 0.019 | 3 |
DyAlO3 (mp-756630) | 0.0683 | 0.013 | 3 |
YbTiO3 (mp-754225) | 0.0900 | 0.000 | 3 |
TbAlO3 (mp-4434) | 0.0600 | 0.009 | 3 |
SmNiO3 (mp-25588) | 0.0824 | 0.000 | 3 |
La2MgIrO6 (mp-6732) | 0.1278 | 0.000 | 4 |
Ca2TiIrO6 (mvc-5618) | 0.1019 | 0.018 | 4 |
Ca2TaTiO6 (mvc-4129) | 0.1341 | 0.004 | 4 |
La2NiRuO6 (mp-19176) | 0.1541 | 0.009 | 4 |
La2MgRhO6 (mp-10320) | 0.1334 | 0.000 | 4 |
Al2O3 (mp-642363) | 0.7447 | 0.279 | 2 |
Cr3C2 (mp-570112) | 0.7479 | 0.030 | 2 |
Ca5Yb3Ti5Mn3O24 (mp-698722) | 0.1870 | 0.006 | 5 |
CaLaFeSnO6 (mvc-8991) | 0.2599 | 0.020 | 5 |
CaLaFeMoO6 (mvc-9015) | 0.2247 | 0.010 | 5 |
CaLaCrMoO6 (mvc-9974) | 0.2455 | 0.015 | 5 |
CaLaCrSnO6 (mvc-9999) | 0.2392 | 0.034 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: S Ba_sv U |
Final Energy/Atom-6.8361 eV |
Corrected Energy-144.6839 eV
-144.6839 eV = -136.7224 eV (uncorrected energy) - 7.9615 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)