PdN2
传统材料 TRAMP-ID: mp-1008820 · Space group: Fm-3m (#225)
Basic Information
Formula
PdN2
MP-ID
mp-1008820
Elements
2
Sites
3
Density
7.2603
g/cm³
Volume
30.75
ų
Cell a
3.5165
Å
Cell b
3.5165
Å
Cell c
3.5165
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
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 8)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 31.15 | 2.8712 | 100.0 | (1,1,1) |
| 36.12 | 2.4865 | 28.3 | (1,1,0) |
| 52.01 | 1.7582 | 50.6 | (2,1,1) |
| 61.88 | 1.4994 | 40.5 | (2,2,1) |
| 64.96 | 1.4356 | 7.7 | (2,2,2) |
| 76.64 | 1.2433 | 7.4 | (2,2,0) |
| 85.02 | 1.1409 | 16.5 | (3,2,2) |
| 87.78 | 1.1120 | 10.7 | (3,2,1) |
Energy Properties
Formation Energy/atom
1.41724
eV/atom
Energy/atom
-12.32208
eV/atom
Energy above Hull
1.4172
eV/atom
Uncorrected Energy
-5.6264
eV/atom
Volume/atom
10.25
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
0.0010
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų
Elastic Properties
KVRH
222.571
GPa
GVRH
1.409
GPa
Young's Modulus E
4.218
GPa
Poisson Ratio ν
0.497
Pugh Ratio K/G
157.964
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
-10.545
Lame λ
221.632
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.667
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.503
Family
Binary Alloy
Matrix Element
N · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1008820
Reference Citation
The crystal structure and related material properties of PdN2 were obtained from the Materials Project database (MP-ID: mp-1008820, 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_PdN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51646748
_cell_length_b 3.51646748
_cell_length_c 3.51646748
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PdN2
_chemical_formula_sum 'Pd1 N2'
_cell_volume 30.74714656
_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
N N1 1 0.75000000 0.75000000 0.75000000 1.0
N N2 1 0.25000000 0.25000000 0.25000000 1.0
