PdC
传统材料 TRAMP-ID: mp-1009538 · Space group: F-43m (#216)
Basic Information
Formula
PdC
MP-ID
mp-1009538
Elements
2
Sites
2
Density
7.4632
g/cm³
Volume
26.35
ų
Cell a
3.3402
Å
Cell b
3.3402
Å
Cell c
3.3402
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
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 6)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 32.84 | 2.7272 | 100.0 | (1,0,0) |
| 38.10 | 2.3619 | 40.4 | (1,1,0) |
| 54.98 | 1.6701 | 38.8 | (2,1,1) |
| 65.54 | 1.4243 | 38.9 | (2,2,1) |
| 68.85 | 1.3636 | 9.6 | (2,0,0) |
| 81.51 | 1.1809 | 6.0 | (2,2,0) |
Energy Properties
Formation Energy/atom
1.21610
eV/atom
Energy/atom
-15.23775
eV/atom
Energy above Hull
1.2161
eV/atom
Uncorrected Energy
-5.9882
eV/atom
Volume/atom
13.18
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0007
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
KVRH
182.304
GPa
GVRH
0.074
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
-
Pugh Ratio K/G
2,463.568
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
-10.157
Lame λ
182.255
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pd · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.424
Family
Binary Alloy
Matrix Element
Pd · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1009538
Reference Citation
The crystal structure and related material properties of PdC were obtained from the Materials Project database (MP-ID: mp-1009538, 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_PdC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34016737
_cell_length_b 3.34016737
_cell_length_c 3.34016737
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PdC
_chemical_formula_sum 'Pd1 C1'
_cell_volume 26.35055039
_cell_formula_units_Z 1
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
Pd Pd0 1 0.00000000 0.00000000 0.00000000 1.0
C C1 1 0.25000000 0.25000000 0.25000000 1.0
