material

Fe3O4

ID:

mp-19306

DOI:

10.17188/1194194


Tags: Iron diiron(III) oxide - LT Magnetite (Cr-bearing) Triiron tetraoxide Magnetite (annealedat 1373 K for 7 d) Iron diiron(III) oxide - HT Iron(II) diiron(III) tetraoxide Triiron(II/III) tetraoxide Iron oxide (3/4) Magnetite low Magnetite ( annealed at 1173 K for 28 h) Magnetite Diiron(III) iron oxide Iron diiron(III) oxide Iron(II) diiron(III) oxide

Material Details

Final Magnetic Moment
8.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Ferri
Formation Energy / Atom
-1.836 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The 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.

Density
4.95 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.000 eV

In 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.

Space Group

Hermann Mauguin
Fd3m [227]
Hall
F 4d 2 3 1d
Point Group
m3m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
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
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
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 GV
65 GPa
Bulk Modulus KV
176 GPa
Shear Modulus GR
63 GPa
Bulk Modulus KR
176 GPa
Shear Modulus GVRH
64 GPa
Bulk Modulus KVRH
176 GPa
Elastic Anisotropy
0.18
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
13
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: Fe_pv O
Final Energy/Atom
-6.7096 eV
Corrected Energy
-115.9510 eV
-115.9510 eV = -93.9347 eV (uncorrected energy) - 16.3980 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 84098
  • 84611
  • 77590
  • 50567
  • 249047
  • 30860
  • 49549
  • 261820
  • 77592
  • 158740
  • 158741
  • 158742
  • 158743
  • 158744
  • 158745
  • 158746
  • 246895
  • 98085
  • 98087
  • 158504
  • 158505
  • 26410
  • 162349
  • 85806
  • 85807
  • 77591
  • 31157
  • 35000
  • 85177
  • 82234
  • 65339
  • 633020
  • 65341
  • 92356
  • 29129
  • 56120
  • 77588
  • 159959
  • 159961
  • 36314
  • 159963
  • 159964
  • 159967
  • 159969
  • 159971
  • 159973
  • 159974
  • 159975
  • 159976
  • 65340
  • 75627
  • 44525
  • 82237
  • 43001
  • 20596
  • 158583
  • 157689
  • 27898
  • 27899
  • 158506
  • 77589
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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)