material

AlFeO3

ID:

mp-25693

DOI:

10.17188/1200892


Tags: High pressure experimental phase Aluminium iron(III) oxide

Material Details

Final Magnetic Moment
39.999 μB

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

Magnetic Ordering
Non-magnetic
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
4.23 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
2.059 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
We have not yet calculated a detailed bandstructure for this material

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

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
287 127 129 0 0 0
127 275 116 0 0 0
129 116 299 0 0 0
0 0 0 67 0 0
0 0 0 0 97 0
0 0 0 0 0 81
Compliance Tensor Sij (10-12Pa-1)
4.9 -1.6 -1.5 0 0 0
-1.6 4.9 -1.2 0 0 0
-1.5 -1.2 4.5 0 0 0
0 0 0 15 0 0
0 0 0 0 10.3 0
0 0 0 0 0 12.3
Shear Modulus GV
82 GPa
Bulk Modulus KV
178 GPa
Shear Modulus GR
80 GPa
Bulk Modulus KR
178 GPa
Shear Modulus GVRH
81 GPa
Bulk Modulus KVRH
178 GPa
Elastic Anisotropy
0.08
Poisson's Ratio
0.30

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 0.089 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 0.031 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

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: O Al Fe_pv
Final Energy/Atom
-7.0702 eV
Corrected Energy
-321.5255 eV
-321.5255 eV = -282.8065 eV (uncorrected energy) - 21.8640 eV (MP Advanced Correction) - 16.8550 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 203202
Submitted by
User remarks:
  • High pressure experimental phase
  • 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)