Basic Information
Formula
Ca3Ga2Ir7
MP-ID
mp-3293701
Elements
3
Sites
12
Density
12.6957
g/cm³
Volume
209.95
ų
Cell a
8.7529
Å
Cell b
8.7529
Å
Cell c
8.7529
Å
α Angle
36.26
°
β Angle
36.26
°
γ Angle
36.26
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 10.83 | 8.1682 | 1.0 | (1,1,1) |
| 19.16 | 4.6330 | 100.0 | (1,0,0) |
| 20.17 | 4.4029 | 2.7 | (1,1,0) |
| 21.76 | 4.0841 | 54.9 | (2,2,2) |
| 23.80 | 3.7380 | 21.3 | (2,1,1) |
| 31.83 | 2.8113 | 2.4 | (2,3,2) |
| 31.83 | 2.8113 | 1.2 | (3,2,2) |
| 34.72 | 2.5841 | 1.4 | (2,1,0) |
| 34.92 | 2.5691 | 15.9 | (3,3,2) |
| 34.92 | 2.5691 | 7.9 | (3,2,3) |
| 38.33 | 2.3482 | 52.3 | (1,1,-1) |
| 38.88 | 2.3165 | 40.2 | (2,0,0) |
| 39.78 | 2.2662 | 60.1 | (3,2,1) |
| 39.78 | 2.2662 | 30.0 | (3,1,2) |
| 41.00 | 2.2015 | 9.3 | (2,2,0) |
| 41.00 | 2.2015 | 4.6 | (2,0,2) |
| 41.53 | 2.1747 | 1.1 | (4,3,3) |
| 42.53 | 2.1256 | 55.8 | (1,3,1) |
| 42.53 | 2.1256 | 27.9 | (3,1,1) |
| 44.36 | 2.0421 | 37.6 | (4,4,4) |
| 45.00 | 2.0144 | 15.7 | (4,4,3) |
| 46.42 | 1.9563 | 42.0 | (3,3,1) |
| 46.42 | 1.9563 | 21.0 | (3,1,3) |
| 48.72 | 1.8690 | 2.1 | (2,4,2) |
Energy Properties
Formation Energy/atom
-0.59407
eV/atom
Energy/atom
-34.80373
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-34.8037
eV/atom
Volume/atom
17.50
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
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ir · 0.583
Element Family
5d-TM
Solute Fraction
0.417
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9596
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9782
J/mol·K
Ω Parameter
0.5719
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.548%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5021
smaller = more stable mixing
VEC
6.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-26.883
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8735
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293701
Reference Citation
The crystal structure and related material properties of Ca3Ga2Ir7 were obtained from the Materials Project database (MP-ID: mp-3293701, 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_Ca3Ga2Ir7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.75289184
_cell_length_b 8.75289281
_cell_length_c 8.75289200
_cell_angle_alpha 36.26406525
_cell_angle_beta 36.26406662
_cell_angle_gamma 36.26406243
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3Ga2Ir7
_chemical_formula_sum 'Ca3 Ga2 Ir7'
_cell_volume 209.95296531
_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 0.36015338 0.36015338 0.36015338 1.0
Ca Ca1 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca2 1 0.63984662 0.63984662 0.63984662 1.0
Ga Ga3 1 0.16368129 0.16368129 0.16368129 1.0
Ga Ga4 1 0.83631871 0.83631871 0.83631871 1.0
Ir Ir5 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir6 1 0.57324410 0.08635172 0.08635172 1.0
Ir Ir7 1 0.08635172 0.57324410 0.08635172 1.0
Ir Ir8 1 0.91364828 0.91364828 0.42675590 1.0
Ir Ir9 1 0.08635172 0.08635172 0.57324410 1.0
Ir Ir10 1 0.91364828 0.42675590 0.91364828 1.0
Ir Ir11 1 0.42675590 0.91364828 0.91364828 1.0
