Basic Information
Formula
Al2CoIr
MP-ID
mp-867319
Elements
3
Sites
4
Density
10.0914
g/cm³
Volume
50.21
ų
Cell a
4.1409
Å
Cell b
4.1409
Å
Cell c
4.1409
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
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 |
|---|---|---|---|
| 26.36 | 3.3810 | 21.7 | (1,1,1) |
| 26.36 | 3.3810 | 65.2 | (1,0,0) |
| 30.53 | 2.9280 | 74.0 | (1,1,0) |
| 30.53 | 2.9280 | 37.0 | (1,0,1) |
| 43.72 | 2.0704 | 100.0 | (2,1,1) |
| 43.72 | 2.0704 | 33.3 | (1,0,-1) |
| 43.72 | 2.0704 | 66.7 | (1,-1,0) |
| 51.78 | 1.7657 | 7.4 | (2,2,1) |
| 51.78 | 1.7657 | 18.6 | (2,1,0) |
| 51.78 | 1.7657 | 11.2 | (2,0,1) |
| 51.78 | 1.7657 | 3.7 | (1,0,2) |
| 51.78 | 1.7657 | 3.7 | (1,-1,1) |
| 54.26 | 1.6905 | 7.4 | (2,2,2) |
| 54.26 | 1.6905 | 14.8 | (2,0,0) |
| 54.26 | 1.6905 | 7.4 | (0,2,0) |
| 63.55 | 1.4640 | 10.8 | (0,2,2) |
| 63.55 | 1.4640 | 10.8 | (2,2,0) |
| 63.55 | 1.4640 | 10.8 | (2,0,2) |
| 70.03 | 1.3435 | 1.6 | (2,3,2) |
| 70.03 | 1.3435 | 3.2 | (3,2,2) |
| 70.03 | 1.3435 | 3.2 | (3,1,1) |
| 70.03 | 1.3435 | 4.8 | (2,0,-1) |
| 70.03 | 1.3435 | 3.2 | (2,-1,0) |
| 70.03 | 1.3435 | 3.2 | (0,2,-1) |
Energy Properties
Formation Energy/atom
-0.83512
eV/atom
Energy/atom
-20.59957
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.5996
eV/atom
Volume/atom
12.55
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.4028
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.008020
μB/ų
Elastic Properties
KVRH
199.848
GPa
GVRH
93.491
GPa
Young's Modulus E
242.637
GPa
Poisson Ratio ν
0.298
Pugh Ratio K/G
2.138
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.927
Lame λ
137.521
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
0.6530
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.383%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2430
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-21.094
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-867319
Reference Citation
The crystal structure and related material properties of Al2CoIr were obtained from the Materials Project database (MP-ID: mp-867319, 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_Al2CoIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14087319
_cell_length_b 4.14087319
_cell_length_c 4.14087319
_cell_angle_alpha 59.99996577
_cell_angle_beta 59.99998859
_cell_angle_gamma 59.99997718
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2CoIr
_chemical_formula_sum 'Al2 Co1 Ir1'
_cell_volume 50.20657217
_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 0.50000000 0.50000000 0.50000000 1.0
Al Al1 1 0.00000000 -0.00000000 0.00000000 1.0
Co Co2 1 0.24999900 0.24999900 0.24999900 1.0
Ir Ir3 1 0.75000100 0.75000100 0.75000100 1.0
