CuN
传统材料 TRAMP-ID: mp-1008923 · Space group: Pm-3m (#221)
Basic Information
Formula
CuN
MP-ID
mp-1008923
Elements
2
Sites
2
Density
7.2683
g/cm³
Volume
17.72
ų
Cell a
2.6070
Å
Cell b
2.6070
Å
Cell c
2.6070
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 5)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 34.40 | 2.6070 | 69.1 | (1,0,0) |
| 49.44 | 1.8434 | 100.0 | (1,1,0) |
| 61.62 | 1.5051 | 17.0 | (1,1,1) |
| 72.52 | 1.3035 | 13.8 | (2,0,0) |
| 82.79 | 1.1659 | 21.0 | (2,1,0) |
Energy Properties
Formation Energy/atom
1.22049
eV/atom
Energy/atom
-8.76728
eV/atom
Energy above Hull
1.2205
eV/atom
Uncorrected Energy
-4.8169
eV/atom
Volume/atom
8.86
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
0.0043
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000240
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.589
Family
Cu-based Alloy
Matrix Element
Cu · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1008923
Reference Citation
The crystal structure and related material properties of CuN were obtained from the Materials Project database (MP-ID: mp-1008923, 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_CuN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.60698600
_cell_length_b 2.60698600
_cell_length_c 2.60698600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuN
_chemical_formula_sum 'Cu1 N1'
_cell_volume 17.71805709
_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
Cu Cu0 1 0.00000000 0.00000000 0.00000000 1.0
N N1 1 0.50000000 0.50000000 0.50000000 1.0
