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CaPrAlIr2

High-Entropy Materials HEA

MP-ID: mp-3245972 · Space group: Imm2 (#44)

Basic Information

Formula
CaPrAlIr2
MP-ID
mp-3245972
Elements
4
Sites
5
Density
9.2769
g/cm³
Volume
106.04
ų
Cell a
5.7259
Å
Cell b
5.7259
Å
Cell c
5.7259
Å
α Angle
138.72
°
β Angle
118.53
°
γ Angle
76.75
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
18.09 4.9026 17.3 (0,1,-1)
19.78 4.4888 46.3 (1,1,-1)
24.18 3.6815 70.4 (0,1,0)
26.83 3.3228 11.9 (0,0,1)
30.55 2.9262 5.8 (1,-1,1)
33.56 2.6707 27.2 (2,0,-1)
33.64 2.6644 10.1 (1,2,-2)
36.66 2.4513 65.9 (0,2,-2)
37.41 2.4040 66.4 (1,2,-1)
39.33 2.2907 100.0 (1,-2,1)
40.18 2.2444 21.1 (2,2,-2)
44.91 2.0182 26.4 (1,-1,-1)
47.71 1.9063 1.2 (1,-2,2)
48.80 1.8663 2.8 (1,0,-2)
48.98 1.8599 1.3 (1,3,-2)
48.98 1.8599 1.3 (2,2,-1)
49.04 1.8575 14.9 (0,3,-2)
49.52 1.8407 8.8 (0,2,0)
51.30 1.7809 5.8 (1,3,-3)
51.30 1.7809 5.8 (3,1,-1)
52.07 1.7564 4.3 (1,-1,2)
53.37 1.7166 2.7 (2,3,-3)
55.29 1.6614 2.4 (0,0,2)
56.06 1.6405 2.6 (2,3,-2)
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Energy Properties

Formation Energy/atom
-0.78722
eV/atom
Energy/atom
-30.36583
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-30.3658
eV/atom
Volume/atom
21.21
ų
c/a Ratio
-

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
Ir · 0.400
Element Family
5d-TM
Solute Fraction
0.600
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3322
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0757
J/mol·K
Ω Parameter
1.0376
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.439%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5093
smaller = more stable mixing
VEC
5.200
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-18.646
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9610
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3245972
Reference Citation

The crystal structure and related material properties of CaPrAlIr2 were obtained from the Materials Project database (MP-ID: mp-3245972, 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_CaPrAlIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72584689
_cell_length_b   5.72584720
_cell_length_c   5.72584718
_cell_angle_alpha   138.72208687
_cell_angle_beta   118.53300187
_cell_angle_gamma   76.75100235
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPrAlIr2
_chemical_formula_sum   'Ca1 Pr1 Al1 Ir2'
_cell_volume   106.03865692
_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  0.29978010  0.79977910  0.49999900  1.0
  Pr  Pr1  1  0.69455125  0.19455125  0.50000000  1.0
  Al  Al2  1  0.00131602  0.00131602  1.00000000  1.0
  Ir  Ir3  1  0.74450304  0.50217631  0.24232573  1.0
  Ir  Ir4  1  0.25985058  0.50217531  0.75767427  1.0
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