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Cu3N

Traditional Materials TRA

MP-ID: mp-1078576 · Space group: P4/mmm (#123)

Basic Information

Formula
Cu3N
MP-ID
mp-1078576
Elements
2
Sites
8
Density
6.7273
g/cm³
Volume
101.03
ų
Cell a
3.7047
Å
Cell b
3.7047
Å
Cell c
7.3609
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
12.02 7.3609 20.3 (0,0,1)
24.02 3.7047 2.0 (1,0,0)
24.18 3.6805 2.1 (0,0,2)
26.94 3.3092 10.0 (1,0,1)
34.23 2.6196 23.8 (1,1,0)
34.35 2.6110 2.0 (1,0,2)
36.40 2.4680 67.3 (1,1,1)
36.62 2.4536 34.0 (0,0,3)
42.35 2.1342 100.0 (1,1,2)
44.28 2.0457 9.4 (1,0,3)
49.19 1.8524 57.1 (2,0,0)
49.53 1.8402 8.3 (0,0,4)
50.83 1.7964 2.1 (2,0,1)
55.54 1.6546 1.1 (2,0,2)
55.78 1.6481 17.4 (1,0,4)
56.97 1.6164 2.3 (2,1,1)
62.86 1.4784 25.2 (2,0,3)
68.31 1.3731 4.6 (2,1,3)
72.11 1.3098 16.2 (2,2,0)
72.39 1.3055 9.4 (2,0,4)
73.84 1.2834 12.0 (1,1,5)
77.53 1.2313 11.7 (2,1,4)
82.30 1.1715 2.9 (3,1,0)
82.90 1.1646 6.6 (1,0,6)
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Energy Properties

Formation Energy/atom
0.52926
eV/atom
Energy/atom
-9.88803
eV/atom
Energy above Hull
0.5293
eV/atom
Uncorrected Energy
-4.5390
eV/atom
Volume/atom
12.63
ų
c/a Ratio
1.9869

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0011
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.250

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.686
Family
Cu-based Alloy
Matrix Element
Cu · 0.750

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1078576
Reference Citation

The crystal structure and related material properties of Cu3N were obtained from the Materials Project database (MP-ID: mp-1078576, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Cu3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.70471200
_cell_length_b   3.70471200
_cell_length_c   7.36091900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3N
_chemical_formula_sum   'Cu6 N2'
_cell_volume   101.02781096
_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  0.00000000  0.00000000  0.76204900  1.0
  Cu  Cu1  1  0.00000000  0.00000000  0.23795100  1.0
  Cu  Cu2  1  0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu3  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu4  1  0.50000000  0.50000000  0.82881700  1.0
  Cu  Cu5  1  0.50000000  0.50000000  0.17118300  1.0
  N  N6  1  0.00000000  0.00000000  0.00000000  1.0
  N  N7  1  0.00000000  0.00000000  0.50000000  1.0
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