Basic Information
Formula
Cu2PPd2
MP-ID
mp-1001022
Elements
3
Sites
10
Density
9.0777
g/cm³
Volume
135.70
ų
Cell a
4.9865
Å
Cell b
4.9865
Å
Cell c
5.4624
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
92.46
°
Space Group
Ccc2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
No
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 |
|---|---|---|---|
| 17.80 | 4.9819 | 3.3 | (1,0,0) |
| 24.18 | 3.6809 | 12.8 | (1,0,1) |
| 24.72 | 3.6010 | 3.0 | (1,-1,0) |
| 25.83 | 3.4493 | 24.0 | (1,1,0) |
| 32.79 | 2.7312 | 29.8 | (0,0,2) |
| 36.06 | 2.4909 | 84.1 | (2,0,0) |
| 37.56 | 2.3949 | 33.6 | (1,0,2) |
| 39.76 | 2.2673 | 35.6 | (2,-1,0) |
| 39.77 | 2.2664 | 36.6 | (2,0,1) |
| 41.21 | 2.1906 | 51.9 | (2,1,0) |
| 41.50 | 2.1761 | 91.0 | (1,-1,2) |
| 42.20 | 2.1412 | 94.5 | (1,1,2) |
| 43.20 | 2.0941 | 100.0 | (2,-1,1) |
| 44.56 | 2.0332 | 43.1 | (2,1,1) |
| 49.53 | 1.8404 | 32.8 | (2,0,2) |
| 50.70 | 1.8005 | 4.8 | (2,-2,0) |
| 52.45 | 1.7445 | 12.7 | (2,-1,2) |
| 53.10 | 1.7247 | 8.4 | (2,2,0) |
| 53.59 | 1.7102 | 23.7 | (1,0,3) |
| 53.63 | 1.7088 | 27.9 | (2,1,2) |
| 57.76 | 1.5961 | 1.5 | (3,-1,0) |
| 58.05 | 1.5888 | 16.9 | (3,0,1) |
| 60.42 | 1.5321 | 10.7 | (3,-1,1) |
| 62.04 | 1.4960 | 10.8 | (3,1,1) |
Energy Properties
Formation Energy/atom
-0.27690
eV/atom
Energy/atom
-5.07163
eV/atom
Energy above Hull
0.0044
eV/atom
Uncorrected Energy
-15.6114
eV/atom
Volume/atom
13.57
ų
c/a Ratio
1.0954
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
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.400
Element Family
3d-TM
Solute Fraction
0.600
Interstitial Fraction
0.200
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
0.9037
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.702%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1454
smaller = more stable mixing
VEC
9.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-12.984
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1001022
Reference Citation
The crystal structure and related material properties of Cu2PPd2 were obtained from the Materials Project database (MP-ID: mp-1001022, 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_Cu2PPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98646316
_cell_length_b 4.98646316
_cell_length_c 5.46238509
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 92.46491290
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2PPd2
_chemical_formula_sum 'Cu4 P2 Pd4'
_cell_volume 135.69552477
_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
Cu Cu0 1 0.74316082 0.85276373 0.66330737 1.0
Cu Cu1 1 0.25683918 0.14723627 0.66330737 1.0
Cu Cu2 1 0.35276373 0.24316082 0.16330737 1.0
Cu Cu3 1 0.64723627 0.75683918 0.16330737 1.0
P P4 1 0.00000000 -0.00000000 0.99457938 1.0
P P5 1 0.50000000 0.50000000 0.49457938 1.0
Pd Pd6 1 0.14995179 0.75468750 0.33940294 1.0
Pd Pd7 1 0.85004821 0.24531250 0.33940294 1.0
Pd Pd8 1 0.74531250 0.35004821 0.83940294 1.0
Pd Pd9 1 0.25468750 0.64995179 0.83940294 1.0
