PdN
传统材料 TRAMP-ID: mp-1018018 · Space group: P6_3mc (#186)
Basic Information
Formula
PdN
MP-ID
mp-1018018
Elements
2
Sites
4
Density
7.5267
g/cm³
Volume
53.14
ų
Cell a
3.2361
Å
Cell b
3.2361
Å
Cell c
5.8591
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
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 17)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 30.51 | 2.9295 | 37.9 | (0,0,0,2) |
| 31.93 | 2.8025 | 33.2 | (1,0,-1,0) |
| 35.51 | 2.5282 | 100.0 | (1,0,-1,1) |
| 44.75 | 2.0251 | 19.5 | (1,0,-1,2) |
| 56.91 | 1.6180 | 7.9 | (1,1,-2,0) |
| 56.91 | 1.6180 | 15.7 | (2,-1,-1,0) |
| 57.52 | 1.6023 | 22.3 | (1,0,-1,3) |
| 57.52 | 1.6023 | 11.2 | (1,-1,0,3) |
| 63.51 | 1.4648 | 3.9 | (0,0,0,4) |
| 65.95 | 1.4164 | 24.0 | (2,-1,-1,2) |
| 66.76 | 1.4013 | 3.5 | (2,0,-2,0) |
| 68.90 | 1.3628 | 9.6 | (2,0,-2,1) |
| 68.90 | 1.3628 | 4.8 | (2,-2,0,1) |
| 72.86 | 1.2982 | 3.9 | (1,0,-1,4) |
| 75.16 | 1.2641 | 4.1 | (2,0,-2,2) |
| 85.24 | 1.1385 | 7.0 | (2,0,-2,3) |
| 85.24 | 1.1385 | 3.5 | (2,-2,0,3) |
Energy Properties
Formation Energy/atom
0.87405
eV/atom
Energy/atom
-15.17055
eV/atom
Energy above Hull
0.8741
eV/atom
Uncorrected Energy
-5.7036
eV/atom
Volume/atom
13.28
ų
c/a Ratio
1.8106
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0005
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
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-1018018
Reference Citation
The crystal structure and related material properties of PdN were obtained from the Materials Project database (MP-ID: mp-1018018, 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_PdN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23608181
_cell_length_b 3.23608181
_cell_length_c 5.85907600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999609
_symmetry_Int_Tables_number 1
_chemical_formula_structural PdN
_chemical_formula_sum 'Pd2 N2'
_cell_volume 53.13721204
_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
Pd Pd0 1 0.33333300 0.66666700 0.49406200 1.0
Pd Pd1 1 0.66666700 0.33333300 0.99406200 1.0
N N2 1 0.33333300 0.66666700 0.13393800 1.0
N N3 1 0.66666700 0.33333300 0.63393800 1.0
