Ca3Ga2SnIr2
High-Entropy Materials HEAMP-ID: mp-3296894 · Space group: Pnma (#62)
Basic Information
Formula
Ca3Ga2SnIr2
MP-ID
mp-3296894
Elements
4
Sites
32
Density
7.0104
g/cm³
Volume
722.75
ų
Cell a
5.9140
Å
Cell b
8.1162
Å
Cell c
15.0577
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 11.75 | 7.5288 | 32.0 | (0,0,2) |
| 16.10 | 5.5047 | 14.9 | (1,0,1) |
| 18.56 | 4.7797 | 89.8 | (1,1,0) |
| 19.49 | 4.5557 | 43.3 | (1,1,1) |
| 22.03 | 4.0352 | 2.8 | (1,1,2) |
| 22.69 | 3.9183 | 47.4 | (0,2,1) |
| 23.24 | 3.8268 | 75.5 | (1,0,3) |
| 23.63 | 3.7644 | 3.5 | (0,0,4) |
| 25.74 | 3.4613 | 8.4 | (1,1,3) |
| 26.64 | 3.3461 | 6.9 | (1,2,0) |
| 28.28 | 3.1557 | 10.3 | (0,2,3) |
| 29.21 | 3.0577 | 13.2 | (1,2,2) |
| 30.22 | 2.9570 | 1.4 | (2,0,0) |
| 32.15 | 2.7841 | 1.1 | (1,2,3) |
| 32.44 | 2.7598 | 15.4 | (0,2,4) |
| 32.78 | 2.7322 | 17.8 | (2,1,1) |
| 33.39 | 2.6836 | 3.6 | (1,0,5) |
| 34.41 | 2.6065 | 6.7 | (2,1,2) |
| 35.78 | 2.5096 | 41.5 | (0,0,6) |
| 35.91 | 2.5009 | 59.0 | (1,2,4) |
| 36.52 | 2.4602 | 41.0 | (1,3,0) |
| 36.98 | 2.4308 | 100.0 | (2,1,3) |
| 37.03 | 2.4280 | 22.5 | (1,3,1) |
| 38.50 | 2.3385 | 1.0 | (1,3,2) |
Energy Properties
Formation Energy/atom
-0.72565
eV/atom
Energy/atom
-22.40881
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.4088
eV/atom
Volume/atom
22.59
ų
c/a Ratio
2.5461
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0180
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ca · 0.375
Element Family
Alkali-AlkEarth
Solute Fraction
0.625
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3209
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.9819
J/mol·K
Ω Parameter
0.4497
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.880%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5017
smaller = more stable mixing
VEC
4.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-30.324
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9528
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296894
Reference Citation
The crystal structure and related material properties of Ca3Ga2SnIr2 were obtained from the Materials Project database (MP-ID: mp-3296894, 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_Ca3Ga2SnIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91399491
_cell_length_b 8.11619915
_cell_length_c 15.05765411
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3Ga2SnIr2
_chemical_formula_sum 'Ca12 Ga8 Sn4 Ir8'
_cell_volume 722.75475615
_cell_formula_units_Z 4
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 0.89003318 0.45318962 0.10331530 1.0
Ca Ca1 1 0.39003318 0.04681038 0.89668470 1.0
Ca Ca2 1 0.60996682 0.95318962 0.39668470 1.0
Ca Ca3 1 0.10996682 0.54681038 0.60331530 1.0
Ca Ca4 1 0.10996682 0.54681038 0.89668470 1.0
Ca Ca5 1 0.60996682 0.95318962 0.10331530 1.0
Ca Ca6 1 0.39003318 0.04681038 0.60331530 1.0
Ca Ca7 1 0.89003318 0.45318962 0.39668470 1.0
Ca Ca8 1 0.37196722 0.29765804 0.25000000 1.0
Ca Ca9 1 0.87196722 0.20234196 0.75000000 1.0
Ca Ca10 1 0.12803278 0.79765804 0.25000000 1.0
Ca Ca11 1 0.62803278 0.70234196 0.75000000 1.0
Ga Ga12 1 0.37976510 0.32601752 0.03987828 1.0
Ga Ga13 1 0.87976510 0.17398248 0.96012172 1.0
Ga Ga14 1 0.12023490 0.82601752 0.46012172 1.0
Ga Ga15 1 0.62023490 0.67398248 0.53987828 1.0
Ga Ga16 1 0.62023490 0.67398248 0.96012172 1.0
Ga Ga17 1 0.12023490 0.82601752 0.03987828 1.0
Ga Ga18 1 0.87976510 0.17398248 0.53987828 1.0
Ga Ga19 1 0.37976510 0.32601752 0.46012172 1.0
Sn Sn20 1 0.89435956 0.14652525 0.25000000 1.0
Sn Sn21 1 0.39435956 0.35347475 0.75000000 1.0
Sn Sn22 1 0.60564044 0.64652525 0.25000000 1.0
Sn Sn23 1 0.10564044 0.85347475 0.75000000 1.0
Ir Ir24 1 0.11855688 0.11330882 0.09373387 1.0
Ir Ir25 1 0.61855688 0.38669118 0.90626613 1.0
Ir Ir26 1 0.38144312 0.61330882 0.40626613 1.0
Ir Ir27 1 0.88144312 0.88669118 0.59373387 1.0
Ir Ir28 1 0.88144312 0.88669118 0.90626613 1.0
Ir Ir29 1 0.38144312 0.61330882 0.09373387 1.0
Ir Ir30 1 0.61855688 0.38669118 0.59373387 1.0
Ir Ir31 1 0.11855688 0.11330882 0.40626613 1.0
