Ca20Ga9Hg2Pb
High-Entropy Materials HEAMP-ID: mp-3296922 · Space group: P422 (#89)
Basic Information
Formula
Ca20Ga9Hg2Pb
MP-ID
mp-3296922
Elements
4
Sites
32
Density
3.5449
g/cm³
Volume
954.41
ų
Cell a
7.9584
Å
Cell b
7.9584
Å
Cell c
15.0690
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 |
|---|---|---|---|
| 5.87 | 15.0690 | 5.2 | (0,0,1) |
| 11.12 | 7.9584 | 3.8 | (1,0,0) |
| 12.58 | 7.0372 | 5.9 | (1,0,1) |
| 15.75 | 5.6274 | 15.6 | (1,1,0) |
| 16.20 | 5.4714 | 3.7 | (1,0,2) |
| 16.82 | 5.2718 | 2.9 | (1,1,1) |
| 19.69 | 4.5087 | 100.0 | (1,1,2) |
| 20.91 | 4.2477 | 2.0 | (1,0,3) |
| 22.34 | 3.9792 | 15.9 | (2,0,0) |
| 23.12 | 3.8473 | 1.5 | (2,0,1) |
| 23.62 | 3.7673 | 15.5 | (0,0,4) |
| 23.74 | 3.7473 | 1.5 | (1,1,3) |
| 25.02 | 3.5591 | 1.6 | (2,1,0) |
| 25.31 | 3.5186 | 7.6 | (2,0,2) |
| 25.72 | 3.4638 | 3.8 | (2,1,1) |
| 26.17 | 3.4050 | 1.4 | (1,0,4) |
| 27.72 | 3.2181 | 2.3 | (2,1,2) |
| 28.51 | 3.1305 | 23.7 | (1,1,4) |
| 28.62 | 3.1191 | 1.2 | (2,0,3) |
| 30.79 | 2.9040 | 66.5 | (2,1,3) |
| 31.75 | 2.8185 | 1.1 | (1,0,5) |
| 31.80 | 2.8137 | 28.8 | (2,2,0) |
| 32.74 | 2.7357 | 75.8 | (2,0,4) |
| 34.01 | 2.6359 | 11.3 | (2,2,2) |
Energy Properties
Formation Energy/atom
-0.47263
eV/atom
Energy/atom
-12.93425
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.9343
eV/atom
Volume/atom
29.83
ų
c/a Ratio
1.8935
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.2759
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000290
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
0.2314
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.945%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4384
smaller = more stable mixing
VEC
2.969
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-27.316
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-3296922
Reference Citation
The crystal structure and related material properties of Ca20Ga9Hg2Pb were obtained from the Materials Project database (MP-ID: mp-3296922, 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_Ca20Ga9Hg2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.95836844
_cell_length_b 7.95836844
_cell_length_c 15.06902271
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca20Ga9Hg2Pb
_chemical_formula_sum 'Ca20 Ga9 Hg2 Pb1'
_cell_volume 954.40601912
_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 0.68153274 0.17327542 0.10732364 1.0
Ca Ca1 1 0.17668024 0.67448424 0.60941552 1.0
Ca Ca2 1 0.31846726 0.82672458 0.10732364 1.0
Ca Ca3 1 0.82331976 0.32551576 0.60941552 1.0
Ca Ca4 1 0.82672458 0.68153274 0.10732364 1.0
Ca Ca5 1 0.32551576 0.17668024 0.60941552 1.0
Ca Ca6 1 0.17327542 0.31846726 0.10732364 1.0
Ca Ca7 1 0.67448424 0.82331976 0.60941552 1.0
Ca Ca8 1 0.82672458 0.31846726 0.89267636 1.0
Ca Ca9 1 0.32551576 0.82331976 0.39058448 1.0
Ca Ca10 1 0.17327542 0.68153274 0.89267636 1.0
Ca Ca11 1 0.67448424 0.17668024 0.39058448 1.0
Ca Ca12 1 0.68153274 0.82672458 0.89267636 1.0
Ca Ca13 1 0.17668024 0.32551576 0.39058448 1.0
Ca Ca14 1 0.31846726 0.17327542 0.89267636 1.0
Ca Ca15 1 0.82331976 0.67448424 0.39058448 1.0
Ca Ca16 1 0.50000000 0.50000000 0.75627969 1.0
Ca Ca17 1 0.00000000 0.00000000 0.24910419 1.0
Ca Ca18 1 0.00000000 0.00000000 0.75089581 1.0
Ca Ca19 1 0.50000000 0.50000000 0.24372031 1.0
Ga Ga20 1 0.60990281 0.11036401 0.75146766 1.0
Ga Ga21 1 0.11036401 0.60990281 0.24853234 1.0
Ga Ga22 1 0.88963599 0.39009719 0.24853234 1.0
Ga Ga23 1 0.39009719 0.88963599 0.75146766 1.0
Ga Ga24 1 0.88963599 0.60990281 0.75146766 1.0
Ga Ga25 1 0.39009719 0.11036401 0.24853234 1.0
Ga Ga26 1 0.11036401 0.39009719 0.75146766 1.0
Ga Ga27 1 0.60990281 0.88963599 0.24853234 1.0
Ga Ga28 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg29 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg30 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb31 1 0.50000000 0.50000000 0.00000000 1.0
