Ca4Zn2Cu3P5
High-Entropy Materials HEAMP-ID: mp-669391 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Ca4Zn2Cu3P5
MP-ID
mp-669391
Elements
4
Sites
28
Density
4.0072
g/cm³
Volume
527.63
ų
Cell a
4.0439
Å
Cell b
4.0439
Å
Cell c
37.2565
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 9.50 | 9.3141 | 2.7 | (0,0,0,4) |
| 14.26 | 6.2094 | 5.8 | (0,0,0,6) |
| 19.06 | 4.6571 | 14.4 | (0,0,0,8) |
| 23.88 | 3.7257 | 14.3 | (0,0,0,10) |
| 25.43 | 3.5021 | 7.3 | (1,0,-1,0) |
| 25.89 | 3.4418 | 5.8 | (1,0,-1,2) |
| 26.44 | 3.3706 | 4.1 | (1,0,-1,3) |
| 27.20 | 3.2780 | 8.9 | (1,0,-1,4) |
| 28.15 | 3.1695 | 27.5 | (1,0,-1,5) |
| 29.28 | 3.0504 | 15.9 | (1,0,-1,6) |
| 31.98 | 2.7990 | 47.0 | (1,0,-1,8) |
| 33.52 | 2.6737 | 3.4 | (1,0,-1,9) |
| 35.17 | 2.5517 | 31.8 | (1,-1,0,10) |
| 35.17 | 2.5517 | 63.7 | (1,0,-1,10) |
| 36.92 | 2.4346 | 10.6 | (1,0,-1,11) |
| 38.67 | 2.3285 | 1.9 | (0,0,0,16) |
| 40.68 | 2.2179 | 29.4 | (1,0,-1,13) |
| 43.73 | 2.0698 | 21.3 | (0,0,0,18) |
| 44.83 | 2.0219 | 100.0 | (2,-1,-1,0) |
| 47.28 | 1.9226 | 1.2 | (2,-1,-1,6) |
| 48.89 | 1.8628 | 3.8 | (0,0,0,20) |
| 49.03 | 1.8578 | 5.3 | (1,0,-1,17) |
| 49.12 | 1.8547 | 7.1 | (2,-1,-1,8) |
| 51.27 | 1.7819 | 1.2 | (1,0,-1,18) |
Energy Properties
Formation Energy/atom
-0.80414
eV/atom
Energy/atom
-4.36963
eV/atom
Energy above Hull
0.0001
eV/atom
Uncorrected Energy
-4.3696
eV/atom
Volume/atom
18.84
ų
c/a Ratio
9.2131
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0038
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
P · 0.357
Element Family
Metalloid-Nonmetal
Solute Fraction
0.643
Interstitial Fraction
0.357
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3337
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0887
J/mol·K
Ω Parameter
0.1515
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
25.181%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4843
smaller = more stable mixing
VEC
6.429
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-60.158
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9621
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-669391
Reference Citation
The crystal structure and related material properties of Ca4Zn2Cu3P5 were obtained from the Materials Project database (MP-ID: mp-669391, 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_Ca4Zn2Cu3P5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04387210
_cell_length_b 4.04387210
_cell_length_c 37.25649600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000168
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca4Zn2Cu3P5
_chemical_formula_sum 'Ca8 Zn4 Cu6 P10'
_cell_volume 527.62753788
_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 0.00000000 0.80289900 1.0
Ca Ca1 1 0.00000000 0.00000000 0.30289900 1.0
Ca Ca2 1 0.00000000 0.00000000 0.90855500 1.0
Ca Ca3 1 0.00000000 0.00000000 0.09144500 1.0
Ca Ca4 1 0.00000000 0.00000000 0.40855500 1.0
Ca Ca5 1 0.00000000 0.00000000 0.59144500 1.0
Ca Ca6 1 0.00000000 0.00000000 0.69710100 1.0
Ca Ca7 1 0.00000000 0.00000000 0.19710100 1.0
Zn Zn8 1 0.66666700 0.33333300 0.47567400 1.0
Zn Zn9 1 0.33333300 0.66666700 0.97567400 1.0
Zn Zn10 1 0.33333300 0.66666700 0.52432600 1.0
Zn Zn11 1 0.66666700 0.33333300 0.02432600 1.0
Cu Cu12 1 0.33333300 0.66666700 0.75000000 1.0
Cu Cu13 1 0.66666700 0.33333300 0.64385600 1.0
Cu Cu14 1 0.33333300 0.66666700 0.35614400 1.0
Cu Cu15 1 0.66666700 0.33333300 0.25000000 1.0
Cu Cu16 1 0.33333300 0.66666700 0.14385600 1.0
Cu Cu17 1 0.66666700 0.33333300 0.85614400 1.0
P P18 1 0.66666700 0.33333300 0.35559000 1.0
P P19 1 0.66666700 0.33333300 0.54381700 1.0
P P20 1 0.33333300 0.66666700 0.85559000 1.0
P P21 1 0.33333300 0.66666700 0.45618300 1.0
P P22 1 0.66666700 0.33333300 0.95618300 1.0
P P23 1 0.66666700 0.33333300 0.14441000 1.0
P P24 1 0.33333300 0.66666700 0.04381700 1.0
P P25 1 0.66666700 0.33333300 0.75000000 1.0
P P26 1 0.33333300 0.66666700 0.64441000 1.0
P P27 1 0.33333300 0.66666700 0.25000000 1.0
