Ca20Cd3Ag5Ir4
High-Entropy Materials HEAMP-ID: mp-3295261 · Space group: C222 (#21)
Basic Information
Formula
Ca20Cd3Ag5Ir4
MP-ID
mp-3295261
Elements
4
Sites
32
Density
4.4223
g/cm³
Volume
918.83
ų
Cell a
7.8881
Å
Cell b
7.8881
Å
Cell c
14.7764
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
87.96
°
Space Group
C222
Point Group
222
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 11.98 | 7.3882 | 100.0 | (0,0,2) |
| 12.73 | 6.9552 | 31.8 | (1,0,1) |
| 15.61 | 5.6760 | 9.0 | (1,1,0) |
| 19.72 | 4.5011 | 100.0 | (1,1,2) |
| 20.18 | 4.4002 | 52.0 | (1,-1,2) |
| 21.27 | 4.1771 | 4.9 | (1,0,3) |
| 22.56 | 3.9415 | 3.3 | (0,2,0) |
| 22.56 | 3.9415 | 3.3 | (2,0,0) |
| 24.09 | 3.6941 | 40.4 | (0,0,4) |
| 25.62 | 3.4776 | 3.6 | (2,0,2) |
| 25.63 | 3.4763 | 29.3 | (2,1,1) |
| 26.34 | 3.3839 | 21.3 | (2,-1,1) |
| 29.16 | 3.0627 | 2.3 | (1,-1,4) |
| 30.90 | 2.8941 | 99.7 | (2,1,3) |
| 31.50 | 2.8402 | 92.8 | (2,-1,3) |
| 31.52 | 2.8380 | 16.4 | (2,2,0) |
| 32.35 | 2.7672 | 2.5 | (1,0,5) |
| 32.70 | 2.7388 | 5.5 | (2,-2,0) |
| 33.24 | 2.6954 | 55.6 | (2,0,4) |
| 34.67 | 2.5871 | 1.7 | (3,0,1) |
| 34.94 | 2.5680 | 9.2 | (2,-2,2) |
| 35.63 | 2.5199 | 48.3 | (3,1,0) |
| 36.42 | 2.4667 | 48.3 | (3,-1,0) |
| 36.48 | 2.4627 | 14.1 | (0,0,6) |
Energy Properties
Formation Energy/atom
-0.33450
eV/atom
Energy/atom
-16.50005
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.5001
eV/atom
Volume/atom
28.71
ų
c/a Ratio
1.8733
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0702
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000080
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
1.0656
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8598
J/mol·K
Ω Parameter
0.3417
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.898%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4798
smaller = more stable mixing
VEC
5.219
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-33.397
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7687
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295261
Reference Citation
The crystal structure and related material properties of Ca20Cd3Ag5Ir4 were obtained from the Materials Project database (MP-ID: mp-3295261, 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_Ca20Cd3Ag5Ir4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88807552
_cell_length_b 7.88807646
_cell_length_c 14.77642087
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 87.96175643
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca20Cd3Ag5Ir4
_chemical_formula_sum 'Ca20 Cd3 Ag5 Ir4'
_cell_volume 918.83295526
_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 0.66136229 0.15525689 0.11243464 1.0
Ca Ca1 1 0.15867471 0.65756445 0.61501473 1.0
Ca Ca2 1 0.33863771 0.84474311 0.11243464 1.0
Ca Ca3 1 0.84132529 0.34243555 0.61501473 1.0
Ca Ca4 1 0.81983258 0.68621720 0.11423165 1.0
Ca Ca5 1 0.31670428 0.18414006 0.61596007 1.0
Ca Ca6 1 0.18016742 0.31378280 0.11423165 1.0
Ca Ca7 1 0.68329572 0.81585994 0.61596007 1.0
Ca Ca8 1 0.84474311 0.33863771 0.88756536 1.0
Ca Ca9 1 0.34243555 0.84132529 0.38498527 1.0
Ca Ca10 1 0.15525689 0.66136229 0.88756536 1.0
Ca Ca11 1 0.65756445 0.15867471 0.38498527 1.0
Ca Ca12 1 0.68621720 0.81983258 0.88576835 1.0
Ca Ca13 1 0.18414006 0.31670428 0.38403993 1.0
Ca Ca14 1 0.31378280 0.18016742 0.88576835 1.0
Ca Ca15 1 0.81585994 0.68329572 0.38403993 1.0
Ca Ca16 1 0.50000000 0.50000000 0.75359041 1.0
Ca Ca17 1 0.00000000 0.00000000 0.25120390 1.0
Ca Ca18 1 0.00000000 0.00000000 0.74879610 1.0
Ca Ca19 1 0.50000000 0.50000000 0.24640959 1.0
Cd Cd20 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd21 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd22 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag23 1 0.62266956 0.12339992 0.75107176 1.0
Ag Ag24 1 0.12339992 0.62266956 0.24892824 1.0
Ag Ag25 1 0.87660008 0.37733044 0.24892824 1.0
Ag Ag26 1 0.37733044 0.87660008 0.75107176 1.0
Ag Ag27 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir28 1 0.87988392 0.62185247 0.75155368 1.0
Ir Ir29 1 0.37814753 0.12011608 0.24844632 1.0
Ir Ir30 1 0.12011608 0.37814753 0.75155368 1.0
Ir Ir31 1 0.62185247 0.87988392 0.24844632 1.0
