CoPd3
Traditional Materials TRAMP-ID: mp-1183847 · Space group: P6_3/mmc (#194)
Basic Information
Formula
CoPd3
MP-ID
mp-1183847
Elements
2
Sites
8
Density
10.7650
g/cm³
Volume
116.68
ų
Cell a
5.4929
Å
Cell b
5.4929
Å
Cell c
4.4652
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 13)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 27.39 | 3.2557 | 6.0 | (1,0,-1,1) |
| 32.60 | 2.7465 | 2.0 | (2,-1,-1,0) |
| 37.82 | 2.3785 | 24.3 | (2,0,-2,0) |
| 40.40 | 2.2326 | 26.9 | (0,0,0,2) |
| 43.09 | 2.0993 | 100.0 | (2,0,-2,1) |
| 52.85 | 1.7324 | 1.1 | (2,-1,-1,2) |
| 56.54 | 1.6278 | 14.6 | (2,0,-2,2) |
| 68.30 | 1.3732 | 16.1 | (4,-2,-2,0) |
| 75.32 | 1.2617 | 18.2 | (2,0,-2,3) |
| 80.82 | 1.1893 | 2.5 | (4,0,-4,0) |
| 82.46 | 1.1697 | 19.0 | (4,-2,-2,2) |
| 84.26 | 1.1492 | 13.5 | (4,0,-4,1) |
| 87.36 | 1.1163 | 2.8 | (0,0,0,4) |
Energy Properties
Formation Energy/atom
0.04705
eV/atom
Energy/atom
-20.48184
eV/atom
Energy above Hull
0.0471
eV/atom
Uncorrected Energy
-5.6149
eV/atom
Volume/atom
14.58
ų
c/a Ratio
0.8129
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
6.1098
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.052370
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pd · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.690
Family
Binary Alloy
Matrix Element
Pd · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1183847
Reference Citation
The crystal structure and related material properties of CoPd3 were obtained from the Materials Project database (MP-ID: mp-1183847, 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_CoPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49291394
_cell_length_b 5.49291394
_cell_length_c 4.46521600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999932
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoPd3
_chemical_formula_sum 'Co2 Pd6'
_cell_volume 116.67523844
_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 0.33333300 0.66666700 0.75000000 1.0
Co Co1 1 0.66666700 0.33333300 0.25000000 1.0
Pd Pd2 1 0.16977700 0.33955300 0.25000000 1.0
Pd Pd3 1 0.66044700 0.83022300 0.25000000 1.0
Pd Pd4 1 0.16977700 0.83022300 0.25000000 1.0
Pd Pd5 1 0.83022300 0.66044700 0.75000000 1.0
Pd Pd6 1 0.33955300 0.16977700 0.75000000 1.0
Pd Pd7 1 0.83022300 0.16977700 0.75000000 1.0
