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CaPrGaIr2

High-Entropy Materials HEA

MP-ID: mp-3248906 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula
CaPrGaIr2
MP-ID
mp-3248906
Elements
4
Sites
5
Density
9.9683
g/cm³
Volume
105.80
ų
Cell a
5.6929
Å
Cell b
5.6929
Å
Cell c
5.6929
Å
α Angle
137.84
°
β Angle
118.64
°
γ Angle
77.26
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oI
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)
2θd (Å)Ihkl
18.24 4.8640 22.8 (0,1,-1)
19.96 4.4473 100.0 (1,1,-1)
23.92 3.7197 90.1 (0,1,0)
26.63 3.3471 6.4 (0,0,1)
30.78 2.9048 4.5 (1,-1,1)
33.51 2.6743 78.5 (1,1,-2)
33.95 2.6409 22.0 (1,2,-2)
36.96 2.4320 88.4 (0,2,-2)
37.45 2.4015 90.2 (1,2,-1)
39.36 2.2894 98.0 (0,1,-2)
39.36 2.2894 98.0 (1,-2,1)
40.57 2.2237 43.6 (2,2,-2)
44.24 2.0475 53.7 (1,-1,-1)
48.09 1.8922 4.6 (1,-2,2)
48.22 1.8871 3.9 (1,0,-2)
48.98 1.8599 19.9 (0,2,0)
49.19 1.8522 4.1 (2,2,-3)
49.19 1.8522 1.4 (3,1,-2)
49.23 1.8509 34.7 (1,2,-3)
51.78 1.7657 13.2 (1,3,-3)
52.25 1.7507 7.2 (1,-1,2)
53.90 1.7010 3.0 (2,3,-3)
54.86 1.6736 2.1 (0,0,2)
56.39 1.6316 2.3 (2,3,-2)
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Energy Properties

Formation Energy/atom
-0.73991
eV/atom
Energy/atom
-31.26065
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-31.2607
eV/atom
Volume/atom
21.16
ų
c/a Ratio
1.0000

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
1.0268
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.348%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5142
smaller = more stable mixing
VEC
5.200
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-17.483
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9610
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)
aaahcwby

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3248906
Reference Citation

The crystal structure and related material properties of CaPrGaIr2 were obtained from the Materials Project database (MP-ID: mp-3248906, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_CaPrGaIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69287267
_cell_length_b   5.69287275
_cell_length_c   5.69287289
_cell_angle_alpha   137.84127529
_cell_angle_beta   118.63834546
_cell_angle_gamma   77.25762238
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPrGaIr2
_chemical_formula_sum   'Ca1 Pr1 Ga1 Ir2'
_cell_volume   105.80368591
_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  0.29749107  0.79749107  0.50000000  1.0
  Pr  Pr1  1  0.69708880  0.19708980  0.50000000  1.0
  Ga  Ga2  1  0.00086747  0.00086747  1.00000000  1.0
  Ir  Ir3  1  0.73813752  0.50227533  0.23586319  1.0
  Ir  Ir4  1  0.26641314  0.50227533  0.76413681  1.0
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