Ca2Al3Ir2
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3202885 · Space group: C2/m (#12)
Basic Information
Formula
Ca2Al3Ir2
MP-ID
mp-3202885
Elements
3
Sites
7
Density
6.4730
g/cm³
Volume
139.95
ų
Cell a
5.7615
Å
Cell b
5.7615
Å
Cell c
7.2710
Å
α Angle
116.00
°
β Angle
116.00
°
γ Angle
41.01
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 13.78 | 6.4254 | 9.9 | (0,0,1) |
| 17.20 | 5.1542 | 100.0 | (1,1,-1) |
| 23.94 | 3.7169 | 52.4 | (1,0,0) |
| 25.15 | 3.5409 | 9.4 | (1,1,-2) |
| 25.40 | 3.5065 | 43.0 | (1,0,-1) |
| 27.77 | 3.2127 | 32.5 | (0,0,2) |
| 28.04 | 3.1824 | 18.0 | (1,1,1) |
| 29.89 | 2.9897 | 4.6 | (1,0,1) |
| 33.37 | 2.6849 | 11.4 | (1,0,-2) |
| 34.81 | 2.5771 | 27.9 | (2,2,-2) |
| 35.96 | 2.4975 | 29.9 | (2,1,0) |
| 36.56 | 2.4577 | 53.5 | (2,1,-2) |
| 37.10 | 2.4231 | 1.3 | (1,1,-3) |
| 37.73 | 2.3845 | 26.4 | (2,2,0) |
| 40.32 | 2.2371 | 22.7 | (0,1,2) |
| 40.32 | 2.2371 | 22.7 | (1,0,2) |
| 41.44 | 2.1792 | 7.5 | (2,2,-3) |
| 42.19 | 2.1418 | 7.6 | (0,0,3) |
| 43.43 | 2.0835 | 11.1 | (1,2,1) |
| 43.43 | 2.0835 | 11.1 | (2,1,1) |
| 44.82 | 2.0222 | 12.0 | (1,0,-3) |
| 44.82 | 2.0222 | 12.0 | (0,1,-3) |
| 44.92 | 2.0180 | 21.9 | (1,-1,0) |
| 48.44 | 1.8791 | 14.5 | (2,0,-1) |
Energy Properties
Formation Energy/atom
-0.78881
eV/atom
Energy/atom
-20.64476
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.6448
eV/atom
Volume/atom
19.99
ų
c/a Ratio
1.2620
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.429
Element Family
PostTransition-Noble
Solute Fraction
0.571
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0790
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.9707
J/mol·K
Ω Parameter
0.4791
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.508%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4536
smaller = more stable mixing
VEC
4.429
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-28.107
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9821
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.635
Family
Al-rich Multi-Component
Matrix Element
Al · 0.429
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3202885
Reference Citation
The crystal structure and related material properties of Ca2Al3Ir2 were obtained from the Materials Project database (MP-ID: mp-3202885, 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_Ca2Al3Ir2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76151004
_cell_length_b 5.76151056
_cell_length_c 7.27101356
_cell_angle_alpha 116.00142591
_cell_angle_beta 116.00142941
_cell_angle_gamma 41.00570526
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Al3Ir2
_chemical_formula_sum 'Ca2 Al3 Ir2'
_cell_volume 139.94850829
_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
Ca Ca0 1 0.85655854 0.85655854 0.22643845 1.0
Ca Ca1 1 0.14344246 0.14344246 0.77356255 1.0
Al Al2 1 0.50000000 0.50000000 0.00000000 1.0
Al Al3 1 0.65497279 0.65497279 0.43643993 1.0
Al Al4 1 0.34502821 0.34502821 0.56356007 1.0
Ir Ir5 1 0.12699005 0.12699005 0.20908380 1.0
Ir Ir6 1 0.87300995 0.87300995 0.79091620 1.0
