material

AlFe3

ID:

mp-2018

DOI:

10.17188/1195319


Tags: Aluminium iron (1/3) Aluminum iron (1/3)

Material Details

Final Magnetic Moment
5.995 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.194 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
6.81 g/cm3

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

Decomposes To
Stable
Band Gap
0.005 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material
  • 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]
InSb (mp-20012) <1 1 0> <1 1 0> 0.000 186.7
InSb (mp-20012) <1 1 1> <1 1 1> 0.000 228.7
AlN (mp-661) <0 0 1> <1 1 1> 0.001 228.7
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.001 33.0
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.001 46.7
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.001 57.2
CdTe (mp-406) <1 1 0> <1 1 0> 0.002 186.7
CdTe (mp-406) <1 1 1> <1 1 1> 0.002 228.7
GaAs (mp-2534) <1 0 0> <1 0 0> 0.002 33.0
GaAs (mp-2534) <1 1 0> <1 1 0> 0.002 46.7
GaAs (mp-2534) <1 1 1> <1 1 1> 0.002 57.2
LiF (mp-1138) <1 1 1> <1 0 0> 0.012 231.1
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.024 231.1
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.024 231.1
Ge (mp-32) <1 0 0> <1 0 0> 0.026 33.0
Ni (mp-23) <1 1 0> <1 1 0> 0.026 140.0
Ge (mp-32) <1 1 0> <1 1 0> 0.030 46.7
Ge (mp-32) <1 1 1> <1 1 1> 0.031 57.2
MgO (mp-1265) <1 1 0> <1 1 0> 0.031 280.1
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.041 228.7
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.042 228.7
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.044 231.1
GaN (mp-804) <0 0 1> <1 1 1> 0.047 171.5
KCl (mp-23193) <1 0 0> <1 0 0> 0.052 165.0
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.060 93.4
Cu (mp-30) <1 0 0> <1 0 0> 0.061 66.0
AlN (mp-661) <1 0 1> <1 0 0> 0.061 198.0
LiF (mp-1138) <1 0 0> <1 0 0> 0.073 33.0
C (mp-48) <0 0 1> <1 1 0> 0.078 280.1
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.078 264.1
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.081 140.0
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.083 231.1
LiF (mp-1138) <1 1 0> <1 1 0> 0.084 46.7
SiC (mp-7631) <0 0 1> <1 1 0> 0.086 233.4
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.087 66.0
SiC (mp-11714) <0 0 1> <1 1 0> 0.087 233.4
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.088 165.0
Al (mp-134) <1 0 0> <1 0 0> 0.092 33.0
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.095 264.1
MgO (mp-1265) <1 0 0> <1 0 0> 0.099 165.0
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.100 93.4
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.102 140.0
Al (mp-134) <1 1 0> <1 1 0> 0.105 46.7
TiO2 (mp-390) <0 0 1> <1 0 0> 0.107 132.0
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.110 326.8
TiO2 (mp-390) <1 0 0> <1 0 0> 0.114 330.1
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.118 46.7
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.127 186.7
ZnO (mp-2133) <0 0 1> <1 0 0> 0.138 297.1
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.152 280.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
215 155 155 0 0 0
155 215 155 0 0 0
155 155 215 0 0 0
0 0 0 141 0 0
0 0 0 0 141 0
0 0 0 0 0 141
Compliance Tensor Sij (10-12Pa-1)
11.9 -5 -5 0 0 0
-5 11.9 -5 0 0 0
-5 -5 11.9 0 0 0
0 0 0 7.1 0 0
0 0 0 0 7.1 0
0 0 0 0 0 7.1
Shear Modulus GV
97 GPa
Bulk Modulus KV
175 GPa
Shear Modulus GR
56 GPa
Bulk Modulus KR
175 GPa
Shear Modulus GVRH
77 GPa
Bulk Modulus KVRH
175 GPa
Elastic Anisotropy
3.57
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Al Fe_pv
Final Energy/Atom
-7.4770 eV
Corrected Energy
-29.9082 eV
-29.9082 eV = -29.9082 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 57793
  • 607482
  • 607484
  • 607485

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)