PdN
传统材料 TRAMP-ID: mp-999300 · Space group: P6_3/mmc (#194)
Basic Information
Formula
PdN
MP-ID
mp-999300
Elements
2
Sites
4
Density
4.5255
g/cm³
Volume
88.38
ų
Cell a
3.3773
Å
Cell b
3.3773
Å
Cell c
8.9468
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 19.85 | 4.4734 | 100.0 | (0,0,0,2) |
| 30.56 | 2.9248 | 24.8 | (1,0,-1,0) |
| 32.20 | 2.7801 | 76.6 | (1,0,-1,1) |
| 36.71 | 2.4480 | 29.6 | (1,0,-1,2) |
| 40.32 | 2.2367 | 15.0 | (0,0,0,4) |
| 43.33 | 2.0882 | 34.4 | (1,0,-1,3) |
| 51.43 | 1.7767 | 10.7 | (1,0,-1,4) |
| 54.33 | 1.6887 | 18.1 | (2,-1,-1,0) |
| 58.41 | 1.5798 | 28.7 | (2,-1,-1,2) |
| 60.67 | 1.5264 | 13.0 | (1,0,-1,5) |
| 62.26 | 1.4911 | 3.9 | (0,0,0,6) |
| 63.63 | 1.4624 | 2.7 | (2,0,-2,0) |
| 64.57 | 1.4433 | 10.7 | (2,0,-2,1) |
| 67.37 | 1.3900 | 4.6 | (2,0,-2,2) |
| 69.78 | 1.3477 | 16.4 | (2,-1,-1,4) |
| 70.95 | 1.3285 | 3.9 | (1,0,-1,6) |
| 71.91 | 1.3130 | 7.8 | (2,0,-2,3) |
| 78.08 | 1.2240 | 2.9 | (2,0,-2,4) |
| 82.33 | 1.1712 | 5.5 | (1,0,-1,7) |
| 85.82 | 1.1323 | 5.0 | (2,0,-2,5) |
| 87.16 | 1.1184 | 1.5 | (0,0,0,8) |
| 87.22 | 1.1177 | 9.0 | (2,-1,-1,6) |
| 88.43 | 1.1055 | 2.2 | (3,-1,-2,0) |
| 89.28 | 1.0971 | 9.3 | (3,-1,-2,1) |
Energy Properties
Formation Energy/atom
1.18759
eV/atom
Energy/atom
-14.85701
eV/atom
Energy above Hull
1.1876
eV/atom
Uncorrected Energy
-5.3901
eV/atom
Volume/atom
22.09
ų
c/a Ratio
2.6491
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.1333
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.001510
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-999300
Reference Citation
The crystal structure and related material properties of PdN were obtained from the Materials Project database (MP-ID: mp-999300, 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 3.37731201
_cell_length_b 3.37731201
_cell_length_c 8.94676100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000019
_symmetry_Int_Tables_number 1
_chemical_formula_structural PdN
_chemical_formula_sum 'Pd2 N2'
_cell_volume 88.37691462
_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 0.25000000 1.0
Pd Pd1 1 0.66666700 0.33333300 0.75000000 1.0
N N2 1 0.33333300 0.66666700 0.75000000 1.0
N N3 1 0.66666700 0.33333300 0.25000000 1.0
