Final Magnetic Moment1.100 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-3.229 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. |
Density7.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.246 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 ClassificationTI*
|
SubclassificationNLC†
|
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> | 206.2 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 249.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 49.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 147.3 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 249.0 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 200.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 170.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 206.2 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 80.3 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 199.2 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 200.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 127.8 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 58.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 42.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 88.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 170.5 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 49.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 298.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 88.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 265.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 29.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 85.2 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 147.3 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 160.6 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 321.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 265.1 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 259.0 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 170.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 127.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 88.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 324.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 88.4 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 292.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 213.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 310.8 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 160.6 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 340.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 127.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 88.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 88.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 324.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 127.8 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 292.7 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 281.0 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 207.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 265.1 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 327.7 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 199.2 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 160.6 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 199.2 |
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 |
---|---|---|---|
TmCrO3 (mp-777503) | 0.0286 | 0.180 | 3 |
HoCrO3 (mp-769818) | 0.0493 | 0.171 | 3 |
CeVO3 (mp-18769) | 0.0550 | 0.053 | 3 |
TbFeO3 (mp-24952) | 0.0724 | 0.001 | 3 |
DyCrO3 (mp-19381) | 0.0831 | 0.163 | 3 |
Sm2MgIrO6 (mp-980108) | 0.1794 | 0.006 | 4 |
CaPr(AgO3)2 (mvc-9268) | 0.1985 | 0.088 | 4 |
HoMgMn2O6 (mvc-10195) | 0.1883 | 0.089 | 4 |
HoMg(FeO3)2 (mvc-10202) | 0.2032 | 0.066 | 4 |
CaPr(SnO3)2 (mvc-9344) | 0.1875 | 0.132 | 4 |
Fe2O3 (mp-777192) | 0.6613 | 0.732 | 2 |
Al2O3 (mp-642363) | 0.5531 | 0.280 | 2 |
Cr3C2 (mp-570112) | 0.5981 | 0.030 | 2 |
Ga2O3 (mp-13134) | 0.6462 | 0.284 | 2 |
Fe2O3 (mp-1078361) | 0.6325 | 0.704 | 2 |
Mg11AlFeSi11O36 (mp-743592) | 0.3431 | 0.225 | 5 |
LiLaNdSbO6 (mp-776091) | 0.3337 | 0.006 | 5 |
LaMgFeSnO6 (mvc-9082) | 0.3473 | 0.290 | 5 |
LaMgCrSbO6 (mvc-9859) | 0.3377 | 0.329 | 5 |
LaMgCrSnO6 (mvc-9925) | 0.3519 | 0.148 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Er_3 Cr_pv O |
Final Energy/Atom-8.2375 eV |
Corrected Energy-180.9902 eV
Uncorrected energy = -164.7502 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-1.999 eV/atom x 4.0 atoms) = -7.9960 eV
Corrected energy = -180.9902 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)