Final Magnetic Moment0.999 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-2.989 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.159 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. |
Density3.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe2O3 + CO2 + SrFeF5 + SrF2 |
Band Gap1.885 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 301.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 301.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 150.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 301.3 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 226.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 251.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 150.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 251.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 50.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 301.3 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 226.2 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 271.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 200.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 251.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 150.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 226.2 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 301.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 226.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 226.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 271.8 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 226.2 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 226.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 200.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 249.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 226.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 226.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 200.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 251.1 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 226.2 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 271.8 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 301.6 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 301.3 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 271.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 271.8 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 226.2 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 200.9 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 150.6 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 200.9 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 150.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 124.7 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 200.9 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 200.9 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 226.2 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 226.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 200.9 |
BN (mp-984) | <1 0 1> | <0 1 0> | 301.6 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 124.7 |
LiNbO3 (mp-3731) | <1 1 1> | <0 0 1> | 251.1 |
Mg (mp-153) | <1 0 0> | <0 1 1> | 271.8 |
Al (mp-134) | <1 0 0> | <0 1 0> | 226.2 |
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Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Sr_sv Fe_pv C O F |
Final Energy/Atom-6.1704 eV |
Corrected Energy-322.6870 eV
Uncorrected energy = -296.1790 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-0.462 eV/atom x 20.0 atoms) = -9.2400 eV
Composition-based energy adjustment (-2.256 eV/atom x 4.0 atoms) = -9.0240 eV
Corrected energy = -322.6870 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)