material

Al2FeO4

ID:

mvc-16241

DOI:

10.17188/1319724


Tags: Iron dialuminium oxide Hercynite Iron(II) dialuminium oxide High pressure experimental phase Iron dialuminate

Material Details

Final Magnetic Moment
7.998 μB

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

Magnetic Ordering
FM
Formation Energy / Atom
-2.974 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
4.11 g/cm3

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

Decomposes To
Stable
Band Gap
2.754 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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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]
BaTiO3 (mp-5986) <1 0 0> <1 0 0> -0.075 67.9
AlN (mp-661) <1 0 0> <1 0 0> -0.021 203.8
Mg (mp-153) <1 1 1> <1 0 0> 0.001 271.7
C (mp-66) <1 1 0> <1 1 0> 0.007 288.2
Ni (mp-23) <1 1 0> <1 1 0> 0.009 192.2
GaP (mp-2490) <1 0 0> <1 0 0> 0.011 271.7
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.021 271.7
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.027 135.9
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.034 135.9
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.036 271.7
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.047 288.2
Si (mp-149) <1 0 0> <1 0 0> 0.055 271.7
GaN (mp-804) <1 1 1> <1 0 0> 0.058 271.7
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.060 271.7
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.143 135.9
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.164 271.7
Ga2O3 (mp-886) <0 1 0> <1 1 0> 0.169 288.2
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.181 67.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.201 67.9
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.202 96.1
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.206 135.9
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.211 117.7
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.213 271.7
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.215 203.8
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.219 288.2
Ag (mp-124) <1 0 0> <1 0 0> 0.224 67.9
LiF (mp-1138) <1 1 0> <1 1 0> 0.224 96.1
LiF (mp-1138) <1 1 1> <1 1 1> 0.234 117.7
CdS (mp-672) <1 0 0> <1 1 0> 0.238 288.2
Ag (mp-124) <1 1 0> <1 1 0> 0.249 96.1
AlN (mp-661) <1 0 1> <1 1 0> 0.253 288.2
Al (mp-134) <1 0 0> <1 0 0> 0.255 271.7
Ag (mp-124) <1 1 1> <1 1 1> 0.260 117.7
Mg (mp-153) <1 0 0> <1 1 0> 0.279 288.2
Ge (mp-32) <1 0 0> <1 0 0> 0.301 67.9
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.301 288.2
Mg (mp-153) <1 0 1> <1 0 0> 0.312 203.8
MgO (mp-1265) <1 1 0> <1 1 0> 0.331 288.2
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.335 192.2
Ge (mp-32) <1 1 0> <1 1 0> 0.336 96.1
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.387 288.2
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.413 96.1
GaAs (mp-2534) <1 0 0> <1 0 0> 0.429 67.9
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.432 271.7
GaAs (mp-2534) <1 1 0> <1 1 0> 0.478 96.1
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.478 96.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.518 67.9
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.543 271.7
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.544 192.2
InSb (mp-20012) <1 1 0> <1 1 0> 0.549 192.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
203 182 179 0 0 -0
182 196 176 0 0 0
179 176 190 0 0 0
0 0 0 117 0 0
0 0 0 0 119 0
-0 0 0 0 0 121
Compliance Tensor Sij (10-12Pa-1)
37.6 -18.3 -18.6 0 0 0
-18.3 39 -18.9 0 0 0
-18.6 -18.9 40.3 0 0 0
0 0 0 8.5 0 0
0 0 0 0 8.4 0
0 0 0 0 0 8.2
Shear Modulus GV
75 GPa
Bulk Modulus KV
185 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
183 GPa
Shear Modulus GVRH
47 GPa
Bulk Modulus KVRH
184 GPa
Elastic Anisotropy
14.17
Poisson's Ratio
0.38

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Zn(CoS2)2 (mvc-98) 0.0678 0.028 3
Ca(TiS2)2 (mvc-11748) 0.0653 0.200 3
Mg(NiS2)2 (mvc-11190) 0.0574 0.168 3
Li(CoS2)2 (mp-1097024) 0.0231 0.048 3
Li(NiS2)2 (mvc-16739) 0.0620 0.061 3
Li2Ti3CrO8 (mp-775616) 0.1703 0.004 4
LiCrNiO4 (mp-770245) 0.1418 0.085 4
LiCoNiO4 (mp-776511) 0.1586 0.000 4
Li2Co3NiO8 (mp-761738) 0.1624 0.012 4
Li2MnFe3O8 (mp-775094) 0.1607 0.278 4
Co3O4 (mp-559191) 0.1059 0.000 2
In3S4 (mp-556597) 0.3158 0.048 2
Co3O4 (mp-18748) 0.1555 0.000 2
Ni3S4 (mp-1050) 0.3301 0.000 2
Sn3N4 (mp-16031) 0.3348 0.000 2
Li4Cr2Fe3Co3O16 (mp-775698) 0.4904 0.131 5
Li4Mn2Fe3Co3O16 (mp-761441) 0.4933 0.081 5
Li14Mn22Cr3Cu3O56 (mp-735790) 0.4623 0.019 5
Li4Ti3Mn3(NiO8)2 (mp-770507) 0.4941 0.062 5
Li4Mn3Cr3(CuO8)2 (mp-765456) 0.4717 0.066 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: Al Fe_pv O
Final Energy/Atom
-7.2819 eV
Corrected Energy
-113.0307 eV
-113.0307 eV = -101.9463 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction) - 5.4660 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 252227
  • 187920
  • 185610
  • 56117
Submitted by
User remarks:
  • High pressure experimental phase
  • Iron(II) dialuminium oxide

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)