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-2.497 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.512 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. |
Density3.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeO + LiF + FeF2 |
Band Gap2.311 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 MauguinImm2 [44] |
HallI 2 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 153.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 270.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 324.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 270.8 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 94.0 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 281.9 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 76.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 54.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 270.8 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 134.8 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 153.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 270.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 246.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 162.5 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 110.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 270.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 324.9 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 76.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 54.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 270.8 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 153.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 162.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 216.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 270.8 |
BN (mp-984) | <0 0 1> | <1 0 1> | 246.7 |
BN (mp-984) | <1 0 1> | <0 1 0> | 307.2 |
BN (mp-984) | <1 1 1> | <0 0 1> | 270.8 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 134.8 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 221.7 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 1> | 123.4 |
Te2Mo (mp-602) | <1 1 0> | <0 1 1> | 94.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 216.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 162.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 270.8 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 216.6 |
TeO2 (mp-2125) | <1 1 0> | <0 1 0> | 307.2 |
SiC (mp-7631) | <1 0 0> | <0 1 1> | 94.0 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 216.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 123.4 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 230.4 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 324.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 230.4 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 1> | 123.4 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 134.8 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 324.9 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 153.6 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 76.8 |
C (mp-66) | <1 0 0> | <0 0 1> | 324.9 |
C (mp-66) | <1 1 0> | <0 0 1> | 54.2 |
C (mp-66) | <1 1 1> | <0 0 1> | 270.8 |
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 |
---|---|---|---|
Li2MnF4 (mp-763433) | 0.3994 | 0.076 | 3 |
Fe8SiO12 (mp-763415) | 0.4116 | 0.062 | 3 |
Mg2SiO4 (mp-5391) | 0.4697 | 0.050 | 3 |
Mn2GeO4 (mp-25702) | 0.4042 | 1.394 | 3 |
Co7(AsO6)2 (mp-24892) | 0.4086 | 0.451 | 3 |
LiCo2OF3 (mp-763919) | 0.1316 | 0.263 | 4 |
LiNi2OF3 (mp-766749) | 0.1247 | 0.103 | 4 |
LiMn2OF3 (mp-763454) | 0.1321 | 0.072 | 4 |
LiFe2O3F (mp-777224) | 0.3416 | 0.104 | 4 |
LiV2O3F (mp-765455) | 0.2699 | 0.069 | 4 |
Al2O3 (mp-685036) | 0.6928 | 0.111 | 2 |
Mn9Zn6Si4(SbO14)2 (mp-850230) | 0.6621 | 0.000 | 5 |
Al4Cu13Si2(SbO14)2 (mvc-9133) | 0.6740 | 0.102 | 5 |
Al4Co13Si2(SbO14)2 (mvc-9355) | 0.6658 | 0.014 | 5 |
Al4Si2Ni13(SbO14)2 (mvc-9362) | 0.6845 | 0.014 | 5 |
Al4Fe13Si2(SbO14)2 (mvc-9528) | 0.6887 | 0.208 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv O F |
Final Energy/Atom-5.2050 eV |
Corrected Energy-172.0809 eV
Uncorrected energy = -145.7409 eV
Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 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 8.0 atoms) = -18.0480 eV
Corrected energy = -172.0809 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)