Ca20Zn9Cd2Bi
高熵材料 HEAMP-ID: mp-3293545 · Space group: P422 (#89)
Basic Information
Formula
Ca20Zn9Cd2Bi
MP-ID
mp-3293545
Elements
4
Sites
32
Density
3.1239
g/cm³
Volume
969.60
ų
Cell a
7.8972
Å
Cell b
7.8972
Å
Cell c
15.5468
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 |
|---|---|---|---|
| 5.68 | 15.5468 | 10.9 | (0,0,1) |
| 12.57 | 7.0409 | 8.5 | (1,0,1) |
| 15.87 | 5.5842 | 6.4 | (1,1,0) |
| 16.87 | 5.2555 | 5.1 | (1,1,1) |
| 17.11 | 5.1823 | 1.2 | (0,0,3) |
| 19.57 | 4.5353 | 80.6 | (1,1,2) |
| 20.50 | 4.3327 | 3.1 | (1,0,3) |
| 22.52 | 3.9486 | 11.0 | (2,0,0) |
| 22.88 | 3.8867 | 15.1 | (0,0,4) |
| 23.24 | 3.8271 | 2.3 | (2,0,1) |
| 23.42 | 3.7986 | 2.6 | (1,1,3) |
| 25.30 | 3.5205 | 2.8 | (2,0,2) |
| 25.87 | 3.4440 | 5.5 | (2,1,1) |
| 27.97 | 3.1901 | 21.2 | (1,1,4) |
| 28.42 | 3.1408 | 1.9 | (2,0,3) |
| 30.63 | 2.9185 | 100.0 | (2,1,3) |
| 30.91 | 2.8932 | 1.7 | (1,0,5) |
| 32.06 | 2.7921 | 24.8 | (2,2,0) |
| 32.32 | 2.7699 | 71.7 | (2,0,4) |
| 32.58 | 2.7481 | 1.1 | (2,2,1) |
| 34.12 | 2.6277 | 7.5 | (2,2,2) |
| 34.62 | 2.5911 | 6.1 | (0,0,6) |
| 35.96 | 2.4973 | 69.3 | (3,1,0) |
| 36.44 | 2.4657 | 1.5 | (3,1,1) |
Energy Properties
Formation Energy/atom
-0.27960
eV/atom
Energy/atom
-10.26940
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-10.2694
eV/atom
Volume/atom
30.30
ų
c/a Ratio
1.9686
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
1.1809
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.001220
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ca · 0.625
Element Family
Alkali-AlkEarth
Solute Fraction
0.375
Interstitial Fraction
0.000
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
0.2837
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.322%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3386
smaller = more stable mixing
VEC
5.531
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-25.834
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-3293545
Reference Citation
The crystal structure and related material properties of Ca20Zn9Cd2Bi were obtained from the Materials Project database (MP-ID: mp-3293545, 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_Ca20Zn9Cd2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89723843
_cell_length_b 7.89723843
_cell_length_c 15.54676054
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca20Zn9Cd2Bi
_chemical_formula_sum 'Ca20 Zn9 Cd2 Bi1'
_cell_volume 969.59509528
_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 0.67433015 0.16666906 0.10400621 1.0
Ca Ca1 1 0.17327412 0.66946937 0.60596722 1.0
Ca Ca2 1 0.32566985 0.83333094 0.10400621 1.0
Ca Ca3 1 0.82672588 0.33053063 0.60596722 1.0
Ca Ca4 1 0.83333094 0.67433015 0.10400621 1.0
Ca Ca5 1 0.33053063 0.17327412 0.60596722 1.0
Ca Ca6 1 0.16666906 0.32566985 0.10400621 1.0
Ca Ca7 1 0.66946937 0.82672588 0.60596722 1.0
Ca Ca8 1 0.83333094 0.32566985 0.89599379 1.0
Ca Ca9 1 0.33053063 0.82672588 0.39403278 1.0
Ca Ca10 1 0.16666906 0.67433015 0.89599379 1.0
Ca Ca11 1 0.66946937 0.17327412 0.39403278 1.0
Ca Ca12 1 0.67433015 0.83333094 0.89599379 1.0
Ca Ca13 1 0.17327412 0.33053063 0.39403278 1.0
Ca Ca14 1 0.32566985 0.16666906 0.89599379 1.0
Ca Ca15 1 0.82672588 0.66946937 0.39403278 1.0
Ca Ca16 1 0.50000000 0.50000000 0.75405739 1.0
Ca Ca17 1 0.00000000 0.00000000 0.25022198 1.0
Ca Ca18 1 0.00000000 0.00000000 0.74977802 1.0
Ca Ca19 1 0.50000000 0.50000000 0.24594261 1.0
Zn Zn20 1 0.61423584 0.11324022 0.75054173 1.0
Zn Zn21 1 0.11324022 0.61423584 0.24945827 1.0
Zn Zn22 1 0.88675978 0.38576416 0.24945827 1.0
Zn Zn23 1 0.38576416 0.88675978 0.75054173 1.0
Zn Zn24 1 0.88675978 0.61423584 0.75054173 1.0
Zn Zn25 1 0.38576416 0.11324022 0.24945827 1.0
Zn Zn26 1 0.11324022 0.38576416 0.75054173 1.0
Zn Zn27 1 0.61423584 0.88675978 0.24945827 1.0
Zn Zn28 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd29 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd30 1 0.50000000 0.50000000 0.00000000 1.0
Bi Bi31 1 0.00000000 0.00000000 0.50000000 1.0
