Final Magnetic Moment0.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.838 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.476 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. |
Density3.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeF2 + NaF |
Band Gap3.010 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 Classificationtrivial*
|
SubclassificationLCEBR†
|
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> | <0 0 1> | 161.0 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 217.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 307.3 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 108.9 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 142.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 91.5 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 54.5 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 142.2 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 217.8 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 43.9 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 317.1 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 63.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 45.7 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 219.5 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 317.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 175.6 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 317.1 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 175.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 54.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 55.9 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 54.5 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 223.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 128.8 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 317.1 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 63.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 45.7 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 219.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 32.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 43.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 54.5 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 87.8 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 217.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 54.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 272.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 96.6 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 219.5 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 253.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 137.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 96.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 225.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 32.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 43.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 45.7 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 289.8 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 253.6 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 142.2 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 217.8 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 175.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 63.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 71.1 |
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 |
---|---|---|---|
NaZnF3 (mp-3795) | 0.1288 | 0.000 | 3 |
NdScO3 (mp-31117) | 0.1158 | 0.000 | 3 |
EuScO3 (mp-22487) | 0.1220 | 0.826 | 3 |
CeScO3 (mp-777413) | 0.1235 | 0.025 | 3 |
NaFeF3 (mp-616399) | 0.0390 | 0.476 | 3 |
Sm2MgIrO6 (mp-980108) | 0.1937 | 0.006 | 4 |
Ca2SnIrO6 (mvc-5666) | 0.1730 | 0.067 | 4 |
Ca2SnSbO6 (mvc-3972) | 0.1871 | 0.076 | 4 |
CaPr(AgO3)2 (mvc-9268) | 0.1814 | 0.088 | 4 |
CaPr(SnO3)2 (mvc-9344) | 0.1624 | 0.132 | 4 |
U2S3 (mp-672690) | 0.6688 | 0.194 | 2 |
Al2O3 (mp-642363) | 0.5696 | 0.280 | 2 |
Cr3C2 (mp-570112) | 0.6351 | 0.030 | 2 |
Ga2O3 (mp-13134) | 0.6634 | 0.284 | 2 |
Fe2O3 (mp-1078361) | 0.6537 | 0.704 | 2 |
LiLaNdSbO6 (mp-776091) | 0.2707 | 0.006 | 5 |
CaLaFeBiO6 (mvc-8967) | 0.2824 | 0.057 | 5 |
CaLaCrBiO6 (mvc-9978) | 0.3066 | 0.198 | 5 |
LaMgCrSnO6 (mvc-9925) | 0.2959 | 0.148 | 5 |
CaLaMnRuO6 (mp-690556) | 0.2983 | 0.080 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Na_pv Fe_pv F |
Final Energy/Atom-4.6314 eV |
Corrected Energy-107.1955 eV
Uncorrected energy = -92.6275 eV
Composition-based energy adjustment (-0.462 eV/atom x 12.0 atoms) = -5.5440 eV
Composition-based energy adjustment (-2.256 eV/atom x 4.0 atoms) = -9.0240 eV
Corrected energy = -107.1955 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)