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CaNdGaIr2

High-Entropy Materials HEA

MP-ID: mp-3251835 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula
CaNdGaIr2
MP-ID
mp-3251835
Elements
4
Sites
5
Density
10.1206
g/cm³
Volume
104.76
ų
Cell a
5.6674
Å
Cell b
5.6674
Å
Cell c
5.6674
Å
α Angle
137.71
°
β Angle
118.50
°
γ Angle
77.48
°
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
18.30 4.8471 12.3 (1,0,0)
20.09 4.4207 50.1 (1,1,-1)
23.98 3.7111 45.8 (1,0,-1)
26.68 3.3410 3.4 (0,0,1)
30.86 2.8979 2.2 (1,-1,1)
33.62 2.6654 40.9 (2,0,-1)
34.13 2.6270 11.2 (2,1,-1)
37.10 2.4236 22.6 (2,0,0)
37.10 2.4236 22.6 (0,2,-2)
37.62 2.3908 46.1 (2,1,-2)
39.45 2.2840 100.0 (2,-1,0)
40.83 2.2103 22.0 (2,2,-2)
44.31 2.0444 27.6 (1,-1,-1)
48.22 1.8874 1.2 (2,-1,1)
48.22 1.8874 1.2 (1,-2,2)
48.32 1.8837 2.1 (2,-1,-1)
49.10 1.8556 10.0 (2,0,-2)
49.42 1.8442 8.6 (3,0,-1)
49.42 1.8442 8.6 (1,2,-3)
49.44 1.8434 2.2 (3,1,-2)
52.04 1.7575 3.4 (3,1,-1)
52.04 1.7575 3.4 (1,3,-3)
52.38 1.7467 3.8 (1,-1,2)
54.97 1.6705 1.0 (0,0,2)
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Energy Properties

Formation Energy/atom
-0.76026
eV/atom
Energy/atom
-31.28382
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-31.2838
eV/atom
Volume/atom
20.95
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
0.4998
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.348%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5121
smaller = more stable mixing
VEC
5.200
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-36.315
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9610
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)
aaahdakp

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3251835
Reference Citation

The crystal structure and related material properties of CaNdGaIr2 were obtained from the Materials Project database (MP-ID: mp-3251835, 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_CaNdGaIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66740696
_cell_length_b   5.66740613
_cell_length_c   5.66740641
_cell_angle_alpha   137.71022840
_cell_angle_beta   118.49670719
_cell_angle_gamma   77.47535730
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNdGaIr2
_chemical_formula_sum   'Ca1 Nd1 Ga1 Ir2'
_cell_volume   104.75832447
_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  0.29736086  0.79736086  0.50000000  1.0
  Nd  Nd1  1  0.69697177  0.19697277  0.50000000  1.0
  Ga  Ga2  1  0.00071432  0.00071432  1.00000000  1.0
  Ir  Ir3  1  0.73786211  0.50247553  0.23538658  1.0
  Ir  Ir4  1  0.26708895  0.50247553  0.76461342  1.0
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