Ca20Zn8In3Ga
High-Entropy Materials HEAMP-ID: mp-3292148 · Space group: P422 (#89)
Basic Information
Formula
Ca20Zn8In3Ga
MP-ID
mp-3292148
Elements
4
Sites
32
Density
2.9920
g/cm³
Volume
965.14
ų
Cell a
7.9241
Å
Cell b
7.9241
Å
Cell c
15.3706
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P422
Point Group
422
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 11.51 | 7.6853 | 3.8 | (0,0,2) |
| 15.82 | 5.6032 | 2.6 | (1,1,0) |
| 19.61 | 4.5276 | 68.3 | (1,1,2) |
| 22.44 | 3.9621 | 7.0 | (2,0,0) |
| 23.15 | 3.8426 | 12.3 | (0,0,4) |
| 25.80 | 3.4532 | 1.7 | (2,1,1) |
| 28.16 | 3.1690 | 13.5 | (1,1,4) |
| 30.68 | 2.9145 | 100.0 | (2,1,3) |
| 31.94 | 2.8016 | 24.2 | (2,2,0) |
| 32.46 | 2.7584 | 70.1 | (2,0,4) |
| 34.06 | 2.6322 | 5.0 | (2,2,2) |
| 35.03 | 2.5618 | 8.2 | (0,0,6) |
| 35.84 | 2.5058 | 60.9 | (3,1,0) |
| 37.76 | 2.3824 | 1.3 | (3,1,2) |
| 38.65 | 2.3298 | 19.2 | (1,1,6) |
| 38.78 | 2.3222 | 14.4 | (2,1,5) |
| 39.82 | 2.2638 | 6.2 | (2,2,4) |
| 41.51 | 2.1756 | 19.2 | (3,2,1) |
| 42.00 | 2.1513 | 5.9 | (2,0,6) |
| 43.10 | 2.0990 | 17.6 | (3,1,4) |
| 44.88 | 2.0198 | 8.8 | (3,2,3) |
| 47.31 | 1.9213 | 12.1 | (0,0,8) |
| 47.39 | 1.9183 | 12.1 | (4,0,2) |
| 47.69 | 1.9070 | 9.3 | (4,1,1) |
Energy Properties
Formation Energy/atom
-0.30639
eV/atom
Energy/atom
-9.40731
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.4073
eV/atom
Volume/atom
30.16
ų
c/a Ratio
1.9397
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.8294
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000860
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ca · 0.625
Element Family
Alkali-AlkEarth
Solute Fraction
0.375
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9705
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.0691
J/mol·K
Ω Parameter
0.2817
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.788%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3392
smaller = more stable mixing
VEC
4.625
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-26.346
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7001
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292148
Reference Citation
The crystal structure and related material properties of Ca20Zn8In3Ga were obtained from the Materials Project database (MP-ID: mp-3292148, 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_Ca20Zn8In3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92410470
_cell_length_b 7.92410470
_cell_length_c 15.37057213
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca20Zn8In3Ga
_chemical_formula_sum 'Ca20 Zn8 In3 Ga1'
_cell_volume 965.14028543
_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 0.68077967 0.16965560 0.10284642 1.0
Ca Ca1 1 0.17597709 0.67375578 0.60545544 1.0
Ca Ca2 1 0.31922033 0.83034440 0.10284642 1.0
Ca Ca3 1 0.82402291 0.32624422 0.60545544 1.0
Ca Ca4 1 0.83034440 0.68077967 0.10284642 1.0
Ca Ca5 1 0.32624422 0.17597709 0.60545544 1.0
Ca Ca6 1 0.16965560 0.31922033 0.10284642 1.0
Ca Ca7 1 0.67375578 0.82402291 0.60545544 1.0
Ca Ca8 1 0.83034440 0.31922033 0.89715358 1.0
Ca Ca9 1 0.32624422 0.82402291 0.39454456 1.0
Ca Ca10 1 0.16965560 0.68077967 0.89715358 1.0
Ca Ca11 1 0.67375578 0.17597709 0.39454456 1.0
Ca Ca12 1 0.68077967 0.83034440 0.89715358 1.0
Ca Ca13 1 0.17597709 0.32624422 0.39454456 1.0
Ca Ca14 1 0.31922033 0.16965560 0.89715358 1.0
Ca Ca15 1 0.82402291 0.67375578 0.39454456 1.0
Ca Ca16 1 0.50000000 0.50000000 0.75563077 1.0
Ca Ca17 1 0.00000000 0.00000000 0.25213048 1.0
Ca Ca18 1 0.00000000 0.00000000 0.74786952 1.0
Ca Ca19 1 0.50000000 0.50000000 0.24436923 1.0
Zn Zn20 1 0.61071040 0.11072046 0.75131947 1.0
Zn Zn21 1 0.11072046 0.61071040 0.24868053 1.0
Zn Zn22 1 0.88927954 0.38928960 0.24868053 1.0
Zn Zn23 1 0.38928960 0.88927954 0.75131947 1.0
Zn Zn24 1 0.88927954 0.61071040 0.75131947 1.0
Zn Zn25 1 0.38928960 0.11072046 0.24868053 1.0
Zn Zn26 1 0.11072046 0.38928960 0.75131947 1.0
Zn Zn27 1 0.61071040 0.88927954 0.24868053 1.0
In In28 1 0.50000000 0.50000000 0.50000000 1.0
In In29 1 0.50000000 0.50000000 0.00000000 1.0
In In30 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga31 1 0.00000000 0.00000000 0.00000000 1.0
