material

AlFe

ID:

mp-2658

DOI:

10.17188/1201196

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

Tags: Aluminium iron (1/1) Iron aluminium (1/1) Iron aluminium (1/1) - B2 Iron aluminide Aluminum iron (1/1)

Material Details

Final Magnetic Moment
0.764 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
-0.325 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
5.78 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 55601 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD
Crossing Type
Point
* Semimetal
Enforced Semimetal with Fermi point Degeneracy
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]
GaAs (mp-2534) <1 0 0> <1 0 0> 0.000 33.0
GaAs (mp-2534) <1 1 0> <1 1 0> 0.000 46.7
GaAs (mp-2534) <1 1 1> <1 1 1> 0.000 57.2
GaP (mp-2490) <1 1 0> <1 1 0> 0.001 128.5
InSb (mp-20012) <1 1 1> <1 1 1> 0.002 229.0
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.003 33.0
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.004 46.7
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.004 57.2
CdTe (mp-406) <1 1 1> <1 1 1> 0.006 229.0
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.015 128.5
Ge (mp-32) <1 0 0> <1 0 0> 0.017 33.0
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.018 148.7
Ge (mp-32) <1 1 0> <1 1 0> 0.019 46.7
Ge (mp-32) <1 1 1> <1 1 1> 0.020 57.2
SiC (mp-8062) <1 1 1> <1 1 1> 0.021 100.2
Si (mp-149) <1 0 0> <1 0 0> 0.022 148.7
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.028 222.0
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.035 128.5
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.038 231.3
Ni (mp-23) <1 1 0> <1 1 0> 0.038 35.1
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.047 93.5
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.050 173.5
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.055 229.0
LiF (mp-1138) <1 0 0> <1 0 0> 0.060 16.5
GaN (mp-804) <1 0 1> <1 0 0> 0.064 190.0
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.066 70.1
LiF (mp-1138) <1 1 0> <1 1 0> 0.066 23.4
KCl (mp-23193) <1 0 0> <1 0 0> 0.070 41.3
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.073 66.1
CdS (mp-672) <1 0 1> <1 1 0> 0.073 163.6
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.081 93.5
Cu (mp-30) <1 0 0> <1 0 0> 0.081 66.1
Mg (mp-153) <1 1 1> <1 0 0> 0.083 239.6
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.083 264.4
SiC (mp-11714) <1 1 1> <1 1 1> 0.089 329.1
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.092 105.2
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.107 198.3
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.113 107.4
Al (mp-134) <1 0 0> <1 0 0> 0.116 16.5
PbSe (mp-2201) <1 1 1> <1 1 1> 0.117 271.9
Al (mp-134) <1 1 0> <1 1 0> 0.129 23.4
Si (mp-149) <1 1 0> <1 1 0> 0.129 128.5
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.129 186.0
ZnO (mp-2133) <0 0 1> <1 1 0> 0.131 46.7
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.132 100.2
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.138 128.5
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.139 157.0
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.152 46.7
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.152 93.5
Mg (mp-153) <1 1 0> <1 1 0> 0.157 257.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
248 138 138 0 0 0
138 248 138 0 0 0
138 138 248 0 0 0
0 0 0 138 0 0
0 0 0 0 138 0
0 0 0 0 0 138
Compliance Tensor Sij (10-12Pa-1)
6.7 -2.4 -2.4 0 0 0
-2.4 6.7 -2.4 0 0 0
-2.4 -2.4 6.7 0 0 0
0 0 0 7.3 0 0
0 0 0 0 7.3 0
0 0 0 0 0 7.3
Shear Modulus GV
105 GPa
Bulk Modulus KV
175 GPa
Shear Modulus GR
86 GPa
Bulk Modulus KR
175 GPa
Shear Modulus GVRH
95 GPa
Bulk Modulus KVRH
175 GPa
Elastic Anisotropy
1.07
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Be2ReCl (mp-631496) 0.0000 1.869 3
GaAs2W (mp-631565) 0.0000 0.894 3
HfGeB2 (mp-631549) 0.0000 2.044 3
PrCdAu2 (mp-867176) 0.0000 0.000 3
LiLa2Ru (mp-867905) 0.0000 0.079 3
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
MnFeCoGe (mp-1018024) 0.0000 0.009 4
VFeCoSi (mp-1066609) 0.0000 0.011 4
VFeCoSb (mp-1066862) 0.0000 0.178 4
ZrPt (mp-11554) 0.0000 0.173 2
NaH (mp-1009220) 0.0000 0.158 2
LiTl (mp-934) 0.0000 0.000 2
AlOs (mp-875) 0.0000 0.007 2
TlI (mp-23197) 0.0000 0.052 2
Xe (mp-979285) 0.0000 0.002 1
Cu (mp-998890) 0.0000 0.035 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.346 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

The formation of the FeAl intermetallic compound has been investigated by annealing a mechanically milled powder and a mechanically cryoalloyed powder. First, the morphological transformations that re [...]
Elemental powders of iron (99.8% purity carbonyl powders with the average particle diameter of 3~5m) and aluminum (99.5% purity gas atomized powders with the average particle diameter of 3~5m) [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition AlFe.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Al Fe_pv
Final Energy/Atom
-6.4287 eV
Corrected Energy
-12.8575 eV
-12.8575 eV = -12.8575 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 55601
  • 57791
  • 658488
  • 165165
  • 169548
  • 607481
  • 607487
  • 169549
  • 165164
Submitted by
User remarks:
  • Iron aluminide

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)