Ca20Zn9CdSn2
High-Entropy Materials HEAMP-ID: mp-3292156 · Space group: P422 (#89)
Basic Information
Formula
Ca20Zn9CdSn2
MP-ID
mp-3292156
Elements
4
Sites
32
Density
3.0022
g/cm³
Volume
962.45
ų
Cell a
7.8700
Å
Cell b
7.8700
Å
Cell c
15.5390
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
No
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 |
|---|---|---|---|
| 5.69 | 15.5390 | 2.9 | (0,0,1) |
| 11.39 | 7.7695 | 4.2 | (0,0,2) |
| 15.93 | 5.5650 | 2.6 | (1,1,0) |
| 19.62 | 4.5242 | 68.2 | (1,1,2) |
| 22.60 | 3.9350 | 7.0 | (2,0,0) |
| 22.89 | 3.8848 | 12.4 | (0,0,4) |
| 25.96 | 3.4326 | 1.5 | (2,1,1) |
| 28.01 | 3.1854 | 14.5 | (1,1,4) |
| 30.71 | 2.9111 | 100.0 | (2,1,3) |
| 32.17 | 2.7825 | 23.5 | (2,2,0) |
| 32.38 | 2.7645 | 70.3 | (2,0,4) |
| 34.23 | 2.6196 | 5.0 | (2,2,2) |
| 34.64 | 2.5898 | 8.1 | (0,0,6) |
| 36.09 | 2.4887 | 61.1 | (3,1,0) |
| 37.96 | 2.3701 | 1.2 | (3,1,2) |
| 38.33 | 2.3480 | 19.8 | (1,1,6) |
| 38.65 | 2.3296 | 15.6 | (2,1,5) |
| 39.85 | 2.2621 | 6.4 | (2,2,4) |
| 41.75 | 2.1633 | 6.0 | (2,0,6) |
| 41.79 | 2.1615 | 18.2 | (3,2,1) |
| 43.17 | 2.0956 | 17.9 | (3,1,4) |
| 45.07 | 2.0115 | 8.9 | (3,2,3) |
| 46.77 | 1.9424 | 13.1 | (0,0,8) |
| 47.68 | 1.9073 | 12.3 | (4,0,2) |
Energy Properties
Formation Energy/atom
-0.30567
eV/atom
Energy/atom
-9.38562
eV/atom
Energy above Hull
0.0032
eV/atom
Uncorrected Energy
-9.3856
eV/atom
Volume/atom
30.08
ų
c/a Ratio
1.9745
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
1.9095
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.001980
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
0.9321
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.7496
J/mol·K
Ω Parameter
0.2892
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.458%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3484
smaller = more stable mixing
VEC
5.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-25.237
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6724
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292156
Reference Citation
The crystal structure and related material properties of Ca20Zn9CdSn2 were obtained from the Materials Project database (MP-ID: mp-3292156, 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_Ca20Zn9CdSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87003962
_cell_length_b 7.87003962
_cell_length_c 15.53903948
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca20Zn9CdSn2
_chemical_formula_sum 'Ca20 Zn9 Cd1 Sn2'
_cell_volume 962.44962527
_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 0.67751853 0.16912249 0.10573157 1.0
Ca Ca1 1 0.17601277 0.67401744 0.60434060 1.0
Ca Ca2 1 0.32248147 0.83087751 0.10573157 1.0
Ca Ca3 1 0.82398723 0.32598256 0.60434060 1.0
Ca Ca4 1 0.83087751 0.67751853 0.10573157 1.0
Ca Ca5 1 0.32598256 0.17601277 0.60434060 1.0
Ca Ca6 1 0.16912249 0.32248147 0.10573157 1.0
Ca Ca7 1 0.67401744 0.82398723 0.60434060 1.0
Ca Ca8 1 0.83087751 0.32248147 0.89426843 1.0
Ca Ca9 1 0.32598256 0.82398723 0.39565940 1.0
Ca Ca10 1 0.16912249 0.67751853 0.89426843 1.0
Ca Ca11 1 0.67401744 0.17601277 0.39565940 1.0
Ca Ca12 1 0.67751853 0.83087751 0.89426843 1.0
Ca Ca13 1 0.17601277 0.32598256 0.39565940 1.0
Ca Ca14 1 0.32248147 0.16912249 0.89426843 1.0
Ca Ca15 1 0.82398723 0.67401744 0.39565940 1.0
Ca Ca16 1 0.50000000 0.50000000 0.75120688 1.0
Ca Ca17 1 0.00000000 0.00000000 0.25559829 1.0
Ca Ca18 1 0.00000000 0.00000000 0.74440171 1.0
Ca Ca19 1 0.50000000 0.50000000 0.24879312 1.0
Zn Zn20 1 0.61143606 0.11140025 0.74926734 1.0
Zn Zn21 1 0.11140025 0.61143606 0.25073266 1.0
Zn Zn22 1 0.88859975 0.38856394 0.25073266 1.0
Zn Zn23 1 0.38856394 0.88859975 0.74926734 1.0
Zn Zn24 1 0.88859975 0.61143606 0.74926734 1.0
Zn Zn25 1 0.38856394 0.11140025 0.25073266 1.0
Zn Zn26 1 0.11140025 0.38856394 0.74926734 1.0
Zn Zn27 1 0.61143606 0.88859975 0.25073266 1.0
Zn Zn28 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd29 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn30 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn31 1 0.00000000 0.00000000 0.50000000 1.0
