Basic Information
Formula
CoPPd
MP-ID
mp-1018673
Elements
3
Sites
6
Density
8.7362
g/cm³
Volume
74.63
ų
Cell a
3.5890
Å
Cell b
3.5890
Å
Cell c
5.7942
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/nmm
Point Group
4/mmm
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 23)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.29 | 5.7942 | 1.4 | (0,0,1) |
| 29.27 | 3.0511 | 21.6 | (1,0,1) |
| 30.87 | 2.8971 | 4.4 | (0,0,2) |
| 35.37 | 2.5378 | 20.6 | (1,1,0) |
| 38.74 | 2.3246 | 100.0 | (1,1,1) |
| 40.00 | 2.2543 | 70.8 | (1,0,2) |
| 47.05 | 1.9314 | 9.9 | (0,0,3) |
| 47.64 | 1.9090 | 19.5 | (1,1,2) |
| 50.88 | 1.7945 | 48.2 | (2,0,0) |
| 53.91 | 1.7008 | 24.3 | (1,0,3) |
| 59.79 | 1.5468 | 6.1 | (2,1,1) |
| 60.71 | 1.5256 | 2.3 | (2,0,2) |
| 66.61 | 1.4040 | 30.3 | (2,1,2) |
| 71.81 | 1.3146 | 10.4 | (2,0,3) |
| 74.82 | 1.2689 | 14.6 | (2,2,0) |
| 75.58 | 1.2580 | 15.3 | (1,1,4) |
| 77.29 | 1.2344 | 16.6 | (2,1,3) |
| 82.29 | 1.1716 | 1.1 | (3,0,1) |
| 83.40 | 1.1588 | 4.2 | (0,0,5) |
| 85.57 | 1.1349 | 3.5 | (3,1,0) |
| 87.60 | 1.1138 | 17.5 | (3,1,1) |
| 88.40 | 1.1058 | 7.2 | (3,0,2) |
| 88.71 | 1.1028 | 3.1 | (1,0,5) |
Energy Properties
Formation Energy/atom
-0.59292
eV/atom
Energy/atom
-6.50251
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.6140
eV/atom
Volume/atom
12.44
ų
c/a Ratio
1.6144
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
Co · 0.333
Element Family
3d-TM
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
2.1891
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.908%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1485
smaller = more stable mixing
VEC
8.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
5.443
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018673
Reference Citation
The crystal structure and related material properties of CoPPd were obtained from the Materials Project database (MP-ID: mp-1018673, 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_CoPPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58899816
_cell_length_b 3.58899816
_cell_length_c 5.79414752
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoPPd
_chemical_formula_sum 'Co2 P2 Pd2'
_cell_volume 74.63387994
_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
Co Co0 1 0.75000000 0.25000000 0.00000000 1.0
Co Co1 1 0.25000000 0.75000000 0.00000000 1.0
P P2 1 0.75000000 0.75000000 0.78076018 1.0
P P3 1 0.25000000 0.25000000 0.21923982 1.0
Pd Pd4 1 0.75000000 0.75000000 0.38068458 1.0
Pd Pd5 1 0.25000000 0.25000000 0.61931542 1.0
