CuN
Traditional Materials TRAMP-ID: mp-1080203 · Space group: C2/m (#12)
Basic Information
Formula
CuN
MP-ID
mp-1080203
Elements
2
Sites
4
Density
5.8389
g/cm³
Volume
44.11
ų
Cell a
2.9837
Å
Cell b
2.9837
Å
Cell c
6.1065
Å
α Angle
77.92
°
β Angle
77.92
°
γ Angle
56.66
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
No
Packing Fraction
-
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 |
|---|---|---|---|
| 14.94 | 5.9314 | 63.1 | (0,0,1) |
| 30.13 | 2.9657 | 13.7 | (0,0,2) |
| 34.82 | 2.5764 | 63.9 | (1,1,1) |
| 35.18 | 2.5510 | 5.6 | (1,1,0) |
| 36.28 | 2.4759 | 36.9 | (1,0,0) |
| 40.81 | 2.2113 | 29.6 | (1,1,2) |
| 41.09 | 2.1965 | 100.0 | (1,0,-1) |
| 41.74 | 2.1641 | 25.3 | (1,1,-1) |
| 44.90 | 2.0187 | 65.3 | (1,0,2) |
| 45.90 | 1.9771 | 26.6 | (0,0,3) |
| 50.68 | 1.8011 | 2.8 | (1,0,-2) |
| 51.29 | 1.7812 | 1.0 | (1,1,3) |
| 52.59 | 1.7402 | 14.0 | (1,1,-2) |
| 56.08 | 1.6400 | 22.1 | (1,0,3) |
| 62.42 | 1.4878 | 15.9 | (2,1,1) |
| 62.65 | 1.4829 | 6.1 | (0,0,4) |
| 63.51 | 1.4648 | 11.3 | (1,0,-3) |
| 63.85 | 1.4579 | 10.7 | (2,1,0) |
| 64.77 | 1.4393 | 3.9 | (1,1,4) |
| 65.31 | 1.4288 | 6.6 | (2,1,2) |
| 65.98 | 1.4158 | 12.3 | (1,-1,0) |
| 68.08 | 1.3771 | 2.8 | (1,-1,1) |
| 69.45 | 1.3533 | 3.0 | (2,1,-1) |
| 71.92 | 1.3128 | 5.0 | (2,2,1) |
Energy Properties
Formation Energy/atom
0.20555
eV/atom
Energy/atom
-9.78223
eV/atom
Energy above Hull
0.2056
eV/atom
Uncorrected Energy
-5.8318
eV/atom
Volume/atom
11.03
ų
c/a Ratio
2.0467
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
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.652
Family
Cu-based Alloy
Matrix Element
Cu · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1080203
Reference Citation
The crystal structure and related material properties of CuN were obtained from the Materials Project database (MP-ID: mp-1080203, 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 2.98367646
_cell_length_b 2.98367646
_cell_length_c 6.10653873
_cell_angle_alpha 77.91800918
_cell_angle_beta 77.91800918
_cell_angle_gamma 56.65624064
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuN
_chemical_formula_sum 'Cu2 N2'
_cell_volume 44.11108851
_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
Cu Cu0 1 0.38347600 0.38347600 0.33920900 1.0
Cu Cu1 1 0.61652400 0.61652400 0.66079100 1.0
N N2 1 0.97366800 0.97366800 0.09965700 1.0
N N3 1 0.02633200 0.02633200 0.90034300 1.0
