material

AlFeO3

ID:

mp-25693

DOI:

10.17188/1200892

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: Aluminium iron(III) oxide

Material Details

Final Magnetic Moment
5.000 μB

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

Magnetic Ordering
FM
Formation Energy / Atom
-2.635 eV

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

Energy Above Hull / Atom
0.029 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
4.24 g/cm3

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

Decomposes To
Fe2O3 + Al2O3
Band Gap
2.033 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
Pna21 [33]
Hall
P 2c 2n
Point Group
mm2
Crystal System
orthorhombic

Electronic Structure

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]
C (mp-48) <0 0 1> <1 0 1> 0.004 184.7
LiF (mp-1138) <1 0 0> <0 0 1> 0.005 349.2
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.008 87.3
BN (mp-984) <1 0 0> <0 1 1> 0.021 193.4
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.021 43.7
ZnO (mp-2133) <0 0 1> <0 0 1> 0.023 131.0
BN (mp-984) <0 0 1> <0 0 1> 0.023 43.7
AlN (mp-661) <0 0 1> <0 0 1> 0.028 261.9
AlN (mp-661) <1 0 0> <0 1 0> 0.036 47.4
BaTiO3 (mp-5986) <1 1 1> <0 1 1> 0.037 257.8
Mg (mp-153) <0 0 1> <0 1 0> 0.041 237.1
SiC (mp-8062) <1 0 0> <0 0 1> 0.041 305.6
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.052 237.1
WS2 (mp-224) <0 0 1> <0 1 0> 0.053 237.1
AlN (mp-661) <1 1 0> <0 1 0> 0.056 189.7
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.057 282.6
SiO2 (mp-6930) <1 0 1> <0 1 0> 0.060 142.3
LiF (mp-1138) <1 1 1> <0 0 1> 0.062 87.3
InSb (mp-20012) <1 1 0> <1 1 0> 0.063 188.4
CdTe (mp-406) <1 1 0> <1 1 0> 0.080 188.4
InAs (mp-20305) <1 1 1> <0 0 1> 0.098 131.0
InAs (mp-20305) <1 0 0> <0 0 1> 0.098 305.6
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.100 305.6
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.108 277.1
TiO2 (mp-390) <0 0 1> <0 1 0> 0.109 332.0
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.115 131.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.117 87.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.117 87.3
SiC (mp-8062) <1 1 0> <0 0 1> 0.118 218.3
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.118 87.3
ZnO (mp-2133) <1 0 0> <1 0 1> 0.130 277.1
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.131 43.7
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.133 349.2
LiGaO2 (mp-5854) <1 1 0> <0 1 1> 0.141 193.4
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.145 162.8
InAs (mp-20305) <1 1 0> <1 0 0> 0.149 162.8
SiC (mp-11714) <1 0 0> <1 1 0> 0.150 94.2
C (mp-66) <1 1 1> <0 0 1> 0.152 43.7
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.167 305.6
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.168 277.1
Cu (mp-30) <1 1 0> <0 1 1> 0.171 128.9
CdSe (mp-2691) <1 1 0> <1 0 0> 0.171 162.8
Ni (mp-23) <1 0 0> <1 0 1> 0.173 184.7
CdSe (mp-2691) <1 0 0> <0 0 1> 0.174 305.6
YVO4 (mp-19133) <0 0 1> <0 1 1> 0.174 257.8
BaTiO3 (mp-5986) <0 0 1> <1 1 1> 0.174 207.7
AlN (mp-661) <1 0 1> <0 0 1> 0.181 305.6
GaSb (mp-1156) <1 1 0> <1 0 0> 0.192 162.8
LaAlO3 (mp-2920) <1 1 0> <1 0 0> 0.197 244.2
GaSb (mp-1156) <1 0 0> <0 0 1> 0.205 305.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

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.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
GaFeO3 (mp-868578) 0.1916 0.022 3
AlGaO3 (mp-772898) 0.0948 0.028 3
Ga7(Fe3O8)3 (mp-767269) 0.1975 0.023 3
AlFeO3 (mvc-16243) 0.0322 0.029 3
GaFeO3 (mp-649086) 0.1702 0.021 3
LiCoOF2 (mp-780318) 0.3973 0.074 4
LiFeOF2 (mp-780152) 0.4354 0.096 4
LiMnOF2 (mp-763885) 0.3780 0.078 4
Li2Fe4OF8 (mp-849678) 0.5299 0.090 4
LiVOF2 (mp-765260) 0.5045 0.080 4
Sc2O3 (mp-775837) 0.2836 0.082 2
Mn2O3 (mp-771717) 0.3687 0.085 2
Fe2O3 (mp-628327) 0.3170 0.037 2
Al2O3 (mp-2254) 0.2011 0.017 2
Fe2O3 (mp-715516) 0.2581 0.037 2
Li4VP2(O4F)2 (mp-782668) 0.6522 0.025 5
Li3Ni2P2(O4F)2 (mp-762256) 0.5600 0.030 5
Li2NiPO4F (mp-566629) 0.6912 0.000 5
Ti13Al4Si2(SbO14)2 (mvc-9081) 0.6869 0.354 5
Y4Co13Si2(SbO14)2 (mvc-9478) 0.6104 0.124 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

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
-7.0697 eV
Corrected Energy
-321.5067 eV
-321.5067 eV = -282.7877 eV (uncorrected energy) - 21.8640 eV (MP Advanced Correction) - 16.8550 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 203203
  • 203202
Submitted by
User remarks:
  • Aluminium iron(III) 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)