Basic Information
Formula
Al2FeIr
MP-ID
mp-866031
Elements
3
Sites
4
Density
10.0007
g/cm³
Volume
50.15
ų
Cell a
4.1395
Å
Cell b
4.1385
Å
Cell c
4.1400
Å
α Angle
60.00
°
β Angle
59.98
°
γ Angle
60.02
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 26.37 | 3.3797 | 50.0 | (1,1,1) |
| 26.37 | 3.3797 | 100.0 | (0,1,0) |
| 26.37 | 3.3797 | 50.0 | (1,0,0) |
| 30.53 | 2.9281 | 78.8 | (1,0,1) |
| 30.55 | 2.9267 | 78.7 | (0,1,1) |
| 30.55 | 2.9260 | 78.7 | (1,1,0) |
| 43.73 | 2.0700 | 71.7 | (1,1,2) |
| 43.73 | 2.0700 | 71.6 | (1,-1,0) |
| 43.74 | 2.0697 | 71.6 | (0,1,-1) |
| 43.74 | 2.0697 | 71.6 | (2,1,1) |
| 43.75 | 2.0692 | 71.6 | (1,2,1) |
| 43.75 | 2.0692 | 71.6 | (1,0,-1) |
| 51.78 | 1.7655 | 8.6 | (1,0,2) |
| 51.78 | 1.7655 | 8.6 | (2,1,2) |
| 51.78 | 1.7655 | 8.6 | (1,-1,1) |
| 51.78 | 1.7655 | 8.6 | (2,0,1) |
| 51.80 | 1.7649 | 8.6 | (1,2,2) |
| 51.80 | 1.7649 | 8.6 | (0,1,2) |
| 51.80 | 1.7649 | 8.6 | (0,2,1) |
| 51.80 | 1.7649 | 8.6 | (1,-1,-1) |
| 51.81 | 1.7646 | 8.6 | (1,2,0) |
| 51.81 | 1.7646 | 8.6 | (2,2,1) |
| 51.81 | 1.7646 | 8.6 | (1,1,-1) |
| 51.81 | 1.7646 | 8.6 | (2,1,0) |
Energy Properties
Formation Energy/atom
-0.68080
eV/atom
Energy/atom
-6.88070
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.7103
eV/atom
Volume/atom
12.54
ų
c/a Ratio
1.0001
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0688
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.001370
μB/ų
Elastic Properties
KVRH
203.229
GPa
GVRH
110.178
GPa
Young's Modulus E
279.945
GPa
Poisson Ratio ν
0.270
Pugh Ratio K/G
1.845
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.169
Lame λ
129.777
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.500
Element Family
PostTransition-Noble
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.7711
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.083%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2411
smaller = more stable mixing
VEC
5.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-17.985
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-866031
Reference Citation
The crystal structure and related material properties of Al2FeIr were obtained from the Materials Project database (MP-ID: mp-866031, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Al2FeIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13946889
_cell_length_b 4.13845332
_cell_length_c 4.13997028
_cell_angle_alpha 60.00422897
_cell_angle_beta 59.97944867
_cell_angle_gamma 60.01580107
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2FeIr
_chemical_formula_sum 'Al2 Fe1 Ir1'
_cell_volume 50.14909593
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.50000557 0.49999613 0.50000490 1.0
Al Al1 1 0.99999391 0.00000458 0.99999713 1.0
Fe Fe2 1 0.25000946 0.24999058 0.24998971 1.0
Ir Ir3 1 0.74999207 0.75000872 0.75000726 1.0
