CdPd3
Traditional Materials TRAMP-ID: mp-1183675 · Space group: P6_3/mmc (#194)
Basic Information
Formula
CdPd3
MP-ID
mp-1183675
Elements
2
Sites
8
Density
11.1808
g/cm³
Volume
128.22
ų
Cell a
5.6607
Å
Cell b
5.6607
Å
Cell c
4.6204
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 15)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 36.66 | 2.4512 | 16.0 | (2,0,-2,0) |
| 36.66 | 2.4512 | 8.0 | (2,-2,0,0) |
| 38.99 | 2.3102 | 27.0 | (0,0,0,2) |
| 41.71 | 2.1653 | 100.0 | (2,0,-2,1) |
| 54.59 | 1.6812 | 9.9 | (2,0,-2,2) |
| 54.59 | 1.6812 | 5.0 | (2,-2,0,2) |
| 66.02 | 1.4152 | 5.5 | (2,2,-4,0) |
| 66.02 | 1.4152 | 11.0 | (4,-2,-2,0) |
| 72.48 | 1.3041 | 18.7 | (2,0,-2,3) |
| 77.96 | 1.2256 | 1.7 | (4,0,-4,0) |
| 79.41 | 1.2068 | 6.4 | (2,2,-4,2) |
| 79.41 | 1.2068 | 12.9 | (4,-2,-2,2) |
| 81.20 | 1.1846 | 9.1 | (4,0,-4,1) |
| 81.20 | 1.1846 | 4.6 | (4,-4,0,1) |
| 83.73 | 1.1551 | 2.8 | (0,0,0,4) |
Energy Properties
Formation Energy/atom
-0.23496
eV/atom
Energy/atom
-4.35988
eV/atom
Energy above Hull
0.0243
eV/atom
Uncorrected Energy
-22.5036
eV/atom
Volume/atom
16.03
ų
c/a Ratio
0.8162
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0001
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
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
0.625
Family
Binary Alloy
Matrix Element
Pd · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1183675
Reference Citation
The crystal structure and related material properties of CdPd3 were obtained from the Materials Project database (MP-ID: mp-1183675, 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_CdPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66073561
_cell_length_b 5.66073561
_cell_length_c 4.62041730
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998982
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdPd3
_chemical_formula_sum 'Cd2 Pd6'
_cell_volume 128.22054539
_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
Cd Cd0 1 0.33333300 0.66666700 0.75000000 1.0
Cd Cd1 1 0.66666700 0.33333300 0.25000000 1.0
Pd Pd2 1 0.16493416 0.32986832 0.25000000 1.0
Pd Pd3 1 0.67013168 0.83506584 0.25000000 1.0
Pd Pd4 1 0.16493416 0.83506584 0.25000000 1.0
Pd Pd5 1 0.83506584 0.67013168 0.75000000 1.0
Pd Pd6 1 0.32986832 0.16493416 0.75000000 1.0
Pd Pd7 1 0.83506584 0.16493416 0.75000000 1.0
