Ca20Ga8Hg3Bi
High-Entropy Materials HEAMP-ID: mp-3296904 · Space group: P422 (#89)
Basic Information
Formula
Ca20Ga8Hg3Bi
MP-ID
mp-3296904
Elements
4
Sites
32
Density
3.7675
g/cm³
Volume
956.47
ų
Cell a
7.9811
Å
Cell b
7.9811
Å
Cell c
15.0158
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 |
|---|---|---|---|
| 11.79 | 7.5079 | 2.2 | (0,0,2) |
| 15.70 | 5.6435 | 21.6 | (1,1,0) |
| 19.68 | 4.5112 | 100.0 | (1,1,2) |
| 22.28 | 3.9906 | 18.8 | (2,0,0) |
| 23.70 | 3.7539 | 15.7 | (0,0,4) |
| 25.27 | 3.5237 | 12.4 | (2,0,2) |
| 28.56 | 3.1256 | 26.9 | (1,1,4) |
| 30.77 | 2.9061 | 50.7 | (2,1,3) |
| 31.71 | 2.8218 | 26.6 | (2,2,0) |
| 32.75 | 2.7343 | 67.4 | (2,0,4) |
| 33.94 | 2.6414 | 13.2 | (2,2,2) |
| 35.57 | 2.5239 | 59.3 | (3,1,0) |
| 37.60 | 2.3923 | 10.2 | (3,1,2) |
| 39.20 | 2.2980 | 10.0 | (2,1,5) |
| 39.39 | 2.2878 | 22.5 | (1,1,6) |
| 39.97 | 2.2556 | 11.7 | (2,2,4) |
| 41.22 | 2.1899 | 10.4 | (3,2,1) |
| 42.64 | 2.1202 | 9.4 | (2,0,6) |
| 43.19 | 2.0945 | 26.4 | (3,1,4) |
| 44.77 | 2.0244 | 5.0 | (3,2,3) |
| 47.13 | 1.9283 | 15.9 | (4,0,2) |
| 47.35 | 1.9198 | 5.1 | (4,1,1) |
| 48.50 | 1.8770 | 10.8 | (0,0,8) |
| 48.63 | 1.8723 | 2.8 | (2,2,6) |
Energy Properties
Formation Energy/atom
-0.49831
eV/atom
Energy/atom
-14.21437
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.2144
eV/atom
Volume/atom
29.89
ų
c/a Ratio
1.8814
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.4560
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000480
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
0.2330
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.686%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4273
smaller = more stable mixing
VEC
3.281
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-28.111
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-3296904
Reference Citation
The crystal structure and related material properties of Ca20Ga8Hg3Bi were obtained from the Materials Project database (MP-ID: mp-3296904, 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_Ca20Ga8Hg3Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98110510
_cell_length_b 7.98110510
_cell_length_c 15.01575863
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca20Ga8Hg3Bi
_chemical_formula_sum 'Ca20 Ga8 Hg3 Bi1'
_cell_volume 956.47437319
_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 0.67231316 0.17800880 0.10908639 1.0
Ca Ca1 1 0.17386086 0.67448797 0.60820633 1.0
Ca Ca2 1 0.32768684 0.82199120 0.10908639 1.0
Ca Ca3 1 0.82613914 0.32551203 0.60820633 1.0
Ca Ca4 1 0.82199120 0.67231316 0.10908639 1.0
Ca Ca5 1 0.32551203 0.17386086 0.60820633 1.0
Ca Ca6 1 0.17800880 0.32768684 0.10908639 1.0
Ca Ca7 1 0.67448797 0.82613914 0.60820633 1.0
Ca Ca8 1 0.82199120 0.32768684 0.89091361 1.0
Ca Ca9 1 0.32551203 0.82613914 0.39179367 1.0
Ca Ca10 1 0.17800880 0.67231316 0.89091361 1.0
Ca Ca11 1 0.67448797 0.17386086 0.39179367 1.0
Ca Ca12 1 0.67231316 0.82199120 0.89091361 1.0
Ca Ca13 1 0.17386086 0.32551203 0.39179367 1.0
Ca Ca14 1 0.32768684 0.17800880 0.89091361 1.0
Ca Ca15 1 0.82613914 0.67448797 0.39179367 1.0
Ca Ca16 1 0.50000000 0.50000000 0.74701823 1.0
Ca Ca17 1 0.00000000 0.00000000 0.25006186 1.0
Ca Ca18 1 0.00000000 0.00000000 0.74993814 1.0
Ca Ca19 1 0.50000000 0.50000000 0.25298177 1.0
Ga Ga20 1 0.61184481 0.11117878 0.75108328 1.0
Ga Ga21 1 0.11117878 0.61184481 0.24891672 1.0
Ga Ga22 1 0.88882122 0.38815519 0.24891672 1.0
Ga Ga23 1 0.38815519 0.88882122 0.75108328 1.0
Ga Ga24 1 0.88882122 0.61184481 0.75108328 1.0
Ga Ga25 1 0.38815519 0.11117878 0.24891672 1.0
Ga Ga26 1 0.11117878 0.38815519 0.75108328 1.0
Ga Ga27 1 0.61184481 0.88882122 0.24891672 1.0
Hg Hg28 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg29 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg30 1 0.00000000 0.00000000 0.50000000 1.0
Bi Bi31 1 0.00000000 0.00000000 0.00000000 1.0
