Final Magnetic Moment4.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-1.859 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. |
Density4.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.001 | 291.3 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.005 | 218.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.011 | 145.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.011 | 206.0 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.015 | 72.8 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 0.016 | 126.1 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.016 | 103.0 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.019 | 72.8 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.044 | 145.6 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.046 | 206.0 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 0.049 | 126.1 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 1> | 0.050 | 252.2 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.069 | 72.8 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.070 | 145.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.071 | 291.3 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.072 | 103.0 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.103 | 206.0 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.125 | 218.5 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.136 | 103.0 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.139 | 291.3 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.161 | 291.3 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.184 | 291.3 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 0.238 | 206.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.238 | 291.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 0.262 | 218.5 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.265 | 218.5 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.274 | 291.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.314 | 291.3 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 0.322 | 206.0 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 0.377 | 218.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.378 | 103.0 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 0.384 | 252.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 0.387 | 218.5 |
C (mp-66) | <1 1 1> | <1 0 0> | 0.398 | 218.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 0.402 | 291.3 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 0.421 | 291.3 |
Al2O3 (mp-1143) | <1 1 0> | <1 0 0> | 0.432 | 218.5 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.433 | 72.8 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.449 | 103.0 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.458 | 291.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.462 | 145.6 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.479 | 145.6 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 0.486 | 291.3 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 0.586 | 206.0 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.587 | 291.3 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 0.615 | 218.5 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 0.957 | 145.6 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 1.056 | 291.3 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 1.684 | 291.3 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 2.429 | 291.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
244 | 142 | 142 | 0 | 0 | 0 |
142 | 244 | 142 | 0 | 0 | 0 |
142 | 142 | 244 | 0 | 0 | 0 |
0 | 0 | 0 | 75 | 0 | 0 |
0 | 0 | 0 | 0 | 75 | 0 |
0 | 0 | 0 | 0 | 0 | 75 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.1 | -2.6 | -2.6 | 0 | 0 | 0 |
-2.6 | 7.1 | -2.6 | 0 | 0 | 0 |
-2.6 | -2.6 | 7.1 | 0 | 0 | 0 |
0 | 0 | 0 | 13.3 | 0 | 0 |
0 | 0 | 0 | 0 | 13.3 | 0 |
0 | 0 | 0 | 0 | 0 | 13.3 |
Shear Modulus GV65 GPa |
Bulk Modulus KV176 GPa |
Shear Modulus GR63 GPa |
Bulk Modulus KR176 GPa |
Shear Modulus GVRH64 GPa |
Bulk Modulus KVRH176 GPa |
Elastic Anisotropy0.18 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mg2SnO4 (mp-973261) | 0.0826 | 0.028 | 3 |
Mg(MoO2)2 (mvc-4795) | 0.0504 | 0.000 | 3 |
Mn2NiO4 (mp-32011) | 0.0043 | 0.208 | 3 |
Zn(WO2)2 (mvc-4842) | 0.0652 | 0.239 | 3 |
Mg(WO2)2 (mvc-4843) | 0.0472 | 0.416 | 3 |
Cr4FeCuS8 (mp-6685) | 0.0942 | 0.000 | 4 |
LiZn(Fe5O8)2 (mp-773267) | 0.1907 | 0.082 | 4 |
Li2Fe3NiO8 (mp-776112) | 0.2155 | 0.032 | 4 |
Li3Cr10Fe5O24 (mp-771093) | 0.1885 | 0.429 | 4 |
LiCr3(FeO4)2 (mp-771630) | 0.1804 | 0.439 | 4 |
Co3S4 (mp-943) | 0.1192 | 0.000 | 2 |
Fe3S4 (mp-21515) | 0.1142 | 0.197 | 2 |
C3N4 (mp-563) | 0.1103 | 1.498 | 2 |
Ni3S4 (mp-1050) | 0.1051 | 0.000 | 2 |
Si3N4 (mp-2075) | 0.1245 | 0.147 | 2 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.3688 | 0.014 | 5 |
Li4Ti3Cr3(WO8)2 (mp-773537) | 0.3772 | 0.054 | 5 |
Li4Fe3Ni3(TeO8)2 (mp-773382) | 0.3754 | 0.197 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.3626 | 0.069 | 5 |
Li4Cr3Fe3(SbO8)2 (mp-771925) | 0.3665 | 6.495 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7361 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7395 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.7419 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7357 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7427 | 0.466 | 6 |
Explore more synthesis descriptions for materials of composition Fe3O4.
Text computed by synthesisproject.org.
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Fe_pv O |
Final Energy/Atom-6.7432 eV |
Corrected Energy-113.4366 eV
Uncorrected energy = -94.4046 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 6.0 atoms) = -13.5360 eV
Corrected energy = -113.4366 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)