Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.408 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.039 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. |
Density4.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe2SiO4 |
Band Gap2.859 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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
Point Groupm3m |
Crystal Systemcubic |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 278.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 208.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 278.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 278.0 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 98.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 278.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 120.4 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 294.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 69.5 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 120.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 278.0 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 208.5 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 139.0 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 196.6 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 294.9 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 98.3 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 120.4 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 69.5 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 278.0 |
C (mp-66) | <1 1 0> | <1 1 0> | 196.6 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 278.0 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 208.5 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 69.5 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 98.3 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 278.0 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 69.5 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 98.3 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 196.6 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 294.9 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 278.0 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 1> | 240.8 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 294.9 |
Si (mp-149) | <1 0 0> | <1 0 0> | 278.0 |
Au (mp-81) | <1 0 0> | <1 0 0> | 69.5 |
Au (mp-81) | <1 1 1> | <1 1 1> | 120.4 |
Au (mp-81) | <1 1 0> | <1 1 0> | 98.3 |
C (mp-48) | <0 0 1> | <1 1 0> | 294.9 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 139.0 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 278.0 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 278.0 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 294.9 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 278.0 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 69.5 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 98.3 |
MgAl2O4 (mp-3536) | <1 1 1> | <1 1 1> | 120.4 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 294.9 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 278.0 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 139.0 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 278.0 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 278.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
268 | 137 | 137 | 0 | 0 | 0 |
137 | 268 | 137 | 0 | 0 | 0 |
137 | 137 | 268 | 0 | 0 | 0 |
0 | 0 | 0 | 77 | 0 | 0 |
0 | 0 | 0 | 0 | 77 | 0 |
0 | 0 | 0 | 0 | 0 | 77 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.7 | -1.9 | -1.9 | 0 | 0 | 0 |
-1.9 | 5.7 | -1.9 | 0 | 0 | 0 |
-1.9 | -1.9 | 5.7 | 0 | 0 | 0 |
0 | 0 | 0 | 13 | 0 | 0 |
0 | 0 | 0 | 0 | 13 | 0 |
0 | 0 | 0 | 0 | 0 | 13 |
Shear Modulus GV72 GPa |
Bulk Modulus KV181 GPa |
Shear Modulus GR72 GPa |
Bulk Modulus KR181 GPa |
Shear Modulus GVRH72 GPa |
Bulk Modulus KVRH181 GPa |
Elastic Anisotropy0.03 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Al(SnO2)2 (mvc-4103) | 0.1334 | 0.427 | 3 |
V2SiO4 (mp-769922) | 0.0470 | 0.055 | 3 |
Zn2SiO4 (mp-558096) | 0.1510 | 0.145 | 3 |
Co2SiO4 (mp-19071) | 0.1045 | 0.064 | 3 |
Co2SiO4 (mp-561534) | 0.1463 | 0.064 | 3 |
LiFePO4 (mp-772301) | 0.2685 | 0.092 | 4 |
LiTiSiO4 (mp-753305) | 0.2673 | 0.076 | 4 |
LiNiPO4 (mp-767362) | 0.1724 | 0.079 | 4 |
LiVPO4 (mp-774020) | 0.3015 | 0.071 | 4 |
LiNiPO4 (mp-762914) | 0.2354 | 0.078 | 4 |
Fe3S4 (mp-21515) | 0.5574 | 0.197 | 2 |
Fe3S4 (mp-850016) | 0.5505 | 0.144 | 2 |
Cr3N4 (mp-1014379) | 0.5361 | 0.105 | 2 |
Cr3N4 (mp-1014358) | 0.5291 | 0.226 | 2 |
Fe3O4 (mp-19306) | 0.5432 | 0.000 | 2 |
Li4FeNi3(PO4)4 (mp-767739) | 0.4092 | 0.158 | 5 |
Li4Co3Ni(PO4)4 (mp-770952) | 0.4083 | 0.032 | 5 |
Li4VNi3(PO4)4 (mp-761403) | 0.4051 | 0.029 | 5 |
Li2VNi(PO4)2 (mp-761302) | 0.4078 | 0.054 | 5 |
Li2FeNi(PO4)2 (mp-769706) | 0.4051 | 0.002 | 5 |
Li3MnFeCo(PO4)3 (mp-764804) | 0.4542 | 0.043 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.4541 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.4552 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.4516 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.4526 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Fe_pv Si O |
Final Energy/Atom-7.2480 eV |
Corrected Energy-115.9924 eV
Uncorrected energy = -101.4724 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-2.256 eV/atom x 4.0 atoms) = -9.0240 eV
Corrected energy = -115.9924 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)