Ca9Cd4Bi9
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-30446 · Space group: Pbam (#55)
Basic Information
Formula
Ca9Cd4Bi9
MP-ID
mp-30446
Elements
3
Sites
44
Density
6.4471
g/cm³
Volume
1,386.31
ų
Cell a
4.7583
Å
Cell b
12.8497
Å
Cell c
22.6735
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pbam
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 |
|---|---|---|---|
| 10.41 | 8.5011 | 4.1 | (0,1,2) |
| 13.78 | 6.4249 | 2.0 | (0,2,0) |
| 14.33 | 6.1815 | 2.0 | (0,2,1) |
| 15.63 | 5.6684 | 7.1 | (0,0,4) |
| 15.86 | 5.5896 | 5.7 | (0,2,2) |
| 18.12 | 4.8951 | 22.4 | (0,2,3) |
| 18.65 | 4.7583 | 15.8 | (1,0,0) |
| 20.24 | 4.3875 | 1.9 | (1,0,2) |
| 20.77 | 4.2762 | 7.5 | (0,1,5) |
| 20.90 | 4.2506 | 4.5 | (0,2,4) |
| 21.40 | 4.1521 | 30.0 | (1,1,2) |
| 22.19 | 4.0068 | 21.7 | (0,3,2) |
| 23.15 | 3.8424 | 82.2 | (1,1,3) |
| 23.26 | 3.8238 | 3.6 | (1,2,0) |
| 23.54 | 3.7789 | 41.6 | (0,0,6) |
| 23.60 | 3.7705 | 31.4 | (1,2,1) |
| 23.88 | 3.7264 | 100.0 | (0,3,3) |
| 24.02 | 3.7048 | 1.6 | (0,2,5) |
| 24.42 | 3.6444 | 7.5 | (1,0,4) |
| 24.57 | 3.6232 | 13.6 | (1,2,2) |
| 25.40 | 3.5061 | 14.9 | (1,1,4) |
| 26.08 | 3.4173 | 11.8 | (0,3,4) |
| 26.12 | 3.4120 | 1.9 | (1,2,3) |
| 27.77 | 3.2124 | 1.0 | (0,4,0) |
Energy Properties
Formation Energy/atom
-0.64826
eV/atom
Energy/atom
-3.23466
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-31.2628
eV/atom
Volume/atom
31.51
ų
c/a Ratio
4.7651
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ca · 0.409
Element Family
Alkali-AlkEarth
Solute Fraction
0.591
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0413
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6570
J/mol·K
Ω Parameter
0.1597
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.419%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4665
smaller = more stable mixing
VEC
5.045
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-42.652
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9478
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.451
Family
Ca-rich Multi-Component
Matrix Element
Ca · 0.409
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30446
Reference Citation
The crystal structure and related material properties of Ca9Cd4Bi9 were obtained from the Materials Project database (MP-ID: mp-30446, 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_Ca9Cd4Bi9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75825618
_cell_length_b 12.84970959
_cell_length_c 22.67347178
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca9Cd4Bi9
_chemical_formula_sum 'Ca18 Cd8 Bi18'
_cell_volume 1386.30617454
_cell_formula_units_Z 2
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 -0.00000000 0.36787371 0.63589714 1.0
Ca Ca1 1 0.00000000 0.56703460 0.91094057 1.0
Ca Ca2 1 -0.00000000 0.63212602 0.36413484 1.0
Ca Ca3 1 -0.00000000 0.43295314 0.08902884 1.0
Ca Ca4 1 0.00000000 0.13212602 0.13586516 1.0
Ca Ca5 1 -0.00000000 0.86787371 0.86410286 1.0
Ca Ca6 1 0.50000000 0.49999913 0.50001086 1.0
Ca Ca7 1 0.50000000 -0.00000087 -0.00001086 1.0
Ca Ca8 1 0.50000000 0.70873396 0.10065045 1.0
Ca Ca9 1 0.50000000 0.29126483 0.89932277 1.0
Ca Ca10 1 0.50000000 0.20873396 0.39934955 1.0
Ca Ca11 1 0.50000000 0.79126483 0.60067723 1.0
Ca Ca12 1 0.00000000 0.87517090 0.23393346 1.0
Ca Ca13 1 0.00000000 0.12481904 0.76606321 1.0
Ca Ca14 1 0.00000000 0.37517090 0.26606654 1.0
Ca Ca15 1 0.00000000 0.62481904 0.73393679 1.0
Ca Ca16 1 -0.00000000 0.93295314 0.41097116 1.0
Ca Ca17 1 -0.00000000 0.06703460 0.58905943 1.0
Cd Cd18 1 0.50000000 0.73082261 0.95334616 1.0
Cd Cd19 1 0.50000000 0.26923281 0.04669531 1.0
Cd Cd20 1 0.50000000 0.23082261 0.54665384 1.0
Cd Cd21 1 0.50000000 0.76923281 0.45330469 1.0
Cd Cd22 1 0.50000000 0.61358650 0.26018775 1.0
Cd Cd23 1 0.50000000 0.11358650 0.23981225 1.0
Cd Cd24 1 0.50000000 0.38641736 0.73980948 1.0
Cd Cd25 1 0.50000000 0.88641736 0.76019052 1.0
Bi Bi26 1 0.50000000 0.81561112 0.32831565 1.0
Bi Bi27 1 0.50000000 0.18436379 0.67173949 1.0
Bi Bi28 1 0.50000000 0.31561112 0.17168435 1.0
Bi Bi29 1 0.50000000 0.68436379 0.82826051 1.0
Bi Bi30 1 0.50000000 0.95494858 0.14417248 1.0
Bi Bi31 1 0.50000000 0.04506599 0.85581369 1.0
Bi Bi32 1 0.50000000 0.45494858 0.35582752 1.0
Bi Bi33 1 0.50000000 0.54506599 0.64418631 1.0
Bi Bi34 1 0.00000000 0.61819479 0.18668704 1.0
Bi Bi35 1 0.00000000 0.38179818 0.81328975 1.0
Bi Bi36 1 0.00000000 0.11819479 0.31331296 1.0
Bi Bi37 1 0.00000000 0.88179818 0.68671025 1.0
Bi Bi38 1 0.00000000 0.81760769 0.01142884 1.0
Bi Bi39 1 0.00000000 0.18239317 0.98851242 1.0
Bi Bi40 1 0.00000000 0.31760769 0.48857116 1.0
Bi Bi41 1 0.00000000 0.68239317 0.51148758 1.0
Bi Bi42 1 0.50000000 -0.00001794 0.50005125 1.0
Bi Bi43 1 0.50000000 0.49998206 -0.00005125 1.0
