Navigation

HEAS Data Platform · Materials Science Database

Al2FeIr

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-866031 · Space group: Fm-3m (#225)

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
Cubic F
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
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)
Get direct link

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
-

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.
12.295
GPa
Ductility
Brittle
Anisotropy
0.169
Lame λ
129.777
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.500
Element Family
PostTransition-Noble
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

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

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.634
Family
Al-based Alloy
Matrix Element
Al · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1690
Homogeneous Poisson ν
0.2700
Debye Temperature
473.3
K
Sound Velocity
3,693.9
m/s
Homogeneity
0.2700

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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
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
Get direct link