Basic Information
Formula
CaCuP
MP-ID
mp-8432
Elements
3
Sites
6
Density
4.0583
g/cm³
Volume
110.15
ų
Cell a
4.0140
Å
Cell b
4.0140
Å
Cell c
7.8938
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
Yes
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 |
|---|---|---|---|
| 22.53 | 3.9469 | 19.8 | (0,0,0,2) |
| 28.05 | 3.1814 | 21.7 | (1,0,-1,1) |
| 34.38 | 2.6087 | 100.0 | (1,0,-1,2) |
| 43.12 | 2.0980 | 7.1 | (1,0,-1,3) |
| 45.18 | 2.0070 | 52.5 | (2,-1,-1,0) |
| 45.99 | 1.9735 | 16.5 | (0,0,0,4) |
| 51.05 | 1.7890 | 4.1 | (2,-1,-1,2) |
| 51.05 | 1.7890 | 8.1 | (1,1,-2,2) |
| 54.02 | 1.6975 | 2.3 | (2,0,-2,1) |
| 54.02 | 1.6975 | 1.2 | (0,2,-2,1) |
| 57.98 | 1.5907 | 13.1 | (2,0,-2,2) |
| 57.98 | 1.5907 | 6.5 | (0,2,-2,2) |
| 64.22 | 1.4503 | 1.3 | (2,0,-2,3) |
| 64.87 | 1.4375 | 1.9 | (1,0,-1,5) |
| 66.44 | 1.4072 | 30.3 | (2,-1,-1,4) |
| 76.40 | 1.2466 | 5.5 | (3,-1,-2,2) |
| 76.40 | 1.2466 | 5.5 | (2,1,-3,2) |
| 76.40 | 1.2466 | 5.5 | (1,2,-3,2) |
| 77.59 | 1.2305 | 7.8 | (1,0,-1,6) |
| 81.96 | 1.1755 | 1.1 | (2,1,-3,3) |
| 83.41 | 1.1588 | 5.2 | (3,0,-3,0) |
| 83.41 | 1.1588 | 2.6 | (0,3,-3,0) |
| 87.80 | 1.1118 | 1.7 | (3,0,-3,2) |
| 88.96 | 1.1003 | 1.7 | (1,1,-2,6) |
Energy Properties
Formation Energy/atom
-0.98062
eV/atom
Energy/atom
-9.94301
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.9430
eV/atom
Volume/atom
18.36
ų
c/a Ratio
1.9666
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
73.255
GPa
GVRH
50.755
GPa
Young's Modulus E
123.697
GPa
Poisson Ratio ν
0.219
Pugh Ratio K/G
1.443
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.488
Lame λ
39.418
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ca · 0.333
Element Family
Alkali-AlkEarth
Solute Fraction
0.667
Interstitial Fraction
0.333
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
0.1490
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
25.860%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5066
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-56.998
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-8432
Reference Citation
The crystal structure and related material properties of CaCuP were obtained from the Materials Project database (MP-ID: mp-8432, 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_CaCuP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01401832
_cell_length_b 4.01401770
_cell_length_c 7.89378467
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000511
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCuP
_chemical_formula_sum 'Ca2 Cu2 P2'
_cell_volume 110.14746795
_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 0.50000000 1.0
Ca Ca1 1 -0.00000000 -0.00000000 0.00000000 1.0
Cu Cu2 1 0.33333300 0.66666700 0.75000000 1.0
Cu Cu3 1 0.66666700 0.33333300 0.25000000 1.0
P P4 1 0.66666700 0.33333300 0.75000000 1.0
P P5 1 0.33333300 0.66666700 0.25000000 1.0
