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-1.841 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.017 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. |
Density4.90 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe3O4 |
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 MauguinImma [74] |
Hall-I 2b 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
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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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 296.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 185.0 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 254.0 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 220.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 259.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 333.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 111.0 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 127.0 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 309.7 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 206.4 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 146.7 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 293.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 156.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 111.0 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 51.6 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 293.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 146.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 185.0 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 309.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 148.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 185.0 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 258.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 148.0 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 206.4 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 293.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 222.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 333.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 37.0 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 258.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 333.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 111.0 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 164.3 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 319.6 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 185.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 206.4 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 258.0 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 164.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 185.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 296.0 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 317.5 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 185.0 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 255.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 74.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 296.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 222.0 |
BN (mp-984) | <1 1 0> | <0 1 0> | 258.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 190.5 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 1> | 317.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 185.0 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 1 0> | 258.0 |
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 |
---|---|---|---|
Fe2CoO4 (mp-691111) | 0.1066 | 0.072 | 3 |
Zn9Fe15O32 (mp-769416) | 0.1066 | 0.587 | 3 |
Mg(FeO2)2 (mp-641896) | 0.1090 | 0.635 | 3 |
Fe2CoO4 (mp-36738) | 0.0792 | 0.845 | 3 |
Mg(TiS2)2 (mvc-16625) | 0.0816 | 0.210 | 3 |
LiZn2Fe9O16 (mp-773576) | 0.1671 | 0.077 | 4 |
LiZn6Fe17O32 (mp-771348) | 0.1465 | 0.091 | 4 |
LiNbCoO4 (mp-772384) | 0.1622 | 0.143 | 4 |
LiNbNiO4 (mp-779181) | 0.1688 | 0.018 | 4 |
LiZn4Fe13O24 (mp-769606) | 0.1647 | 0.084 | 4 |
Fe3O4 (mp-715491) | 0.1027 | 0.017 | 2 |
Fe3O4 (mp-542433) | 0.1451 | 0.075 | 2 |
Fe3O4 (mp-567124) | 0.1288 | 0.017 | 2 |
Fe3O4 (mp-650112) | 0.1531 | 0.060 | 2 |
Fe3O4 (mp-716052) | 0.1464 | 0.781 | 2 |
Li4Ti3Cr3(SnO8)2 (mp-776780) | 0.2957 | 0.138 | 5 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.3066 | 0.014 | 5 |
Li4Ti3Cr3(WO8)2 (mp-773537) | 0.2935 | 0.054 | 5 |
Li4Cr3Fe3(TeO8)2 (mp-773518) | 0.3038 | 0.054 | 5 |
TaTi9Al3Zn23O48 (mp-695545) | 0.3065 | 0.054 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.7333 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7210 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7287 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7285 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7331 | 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-6.7259 eV |
Corrected Energy-113.1949 eV
Uncorrected energy = -94.1629 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 = -113.1949 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)