Navigation

HEAS Data Platform · Materials Science Database

Cu3N

Alexandria ALEX

Alex-ID: agm005239795 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Cu3N
Alex-ID
agm005239795
Elements
2
Sites
32
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
406.30
ų
Cell a
7.4203
Å
Cell b
7.4203
Å
Cell c
7.3792
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3N
Cu
24.00 · 75.0%
N
8.00 · 25.0%

Energy & Stability

Energy above hull
0.4368
eV/atom
Formation energy
0.4368
eV/atom
Corrected total energy
-149.4798
eV
Raw total energy
-149.4798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
4.7992
Total magnetisation
1.0827
μB

Additional Information

Prototype ID

AB3_1795_spg123

Decomposition

N2 Cu

Computed at

2022-12-01 03:51:22

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005239795).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005239795
data_agm005239795
_cell_length_a     7.42030
_cell_length_b     7.42030
_cell_length_c     7.37920
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       406.30436
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cu1 Cu 0.25222 0.50000 0.50000 1.00000
  Cu2 Cu 0.74778 0.50000 0.50000 1.00000
  Cu3 Cu 0.50000 0.74778 0.50000 1.00000
  Cu4 Cu 0.50000 0.25222 0.50000 1.00000
  Cu5 Cu 0.00000 0.50000 0.74545 1.00000
  Cu6 Cu 0.50000 0.00000 0.74545 1.00000
  Cu7 Cu 0.00000 0.50000 0.25455 1.00000
  Cu8 Cu 0.50000 0.00000 0.25455 1.00000
  Cu9 Cu 0.24601 0.00000 0.00000 1.00000
  Cu10 Cu 0.75399 0.00000 0.00000 1.00000
  Cu11 Cu 0.00000 0.75399 0.00000 1.00000
  Cu12 Cu 0.00000 0.24601 0.00000 1.00000
  Cu13 Cu 0.25502 0.50000 0.00000 1.00000
  Cu14 Cu 0.74498 0.50000 0.00000 1.00000
  Cu15 Cu 0.50000 0.74498 0.00000 1.00000
  Cu16 Cu 0.50000 0.25502 0.00000 1.00000
  Cu17 Cu 0.17256 0.17256 0.67190 1.00000
  Cu18 Cu 0.82744 0.82744 0.67190 1.00000
  Cu19 Cu 0.17256 0.82744 0.67190 1.00000
  Cu20 Cu 0.82744 0.17256 0.67190 1.00000
  Cu21 Cu 0.82744 0.82744 0.32810 1.00000
  Cu22 Cu 0.17256 0.17256 0.32810 1.00000
  Cu23 Cu 0.82744 0.17256 0.32810 1.00000
  Cu24 Cu 0.17256 0.82744 0.32810 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
  N2 N 0.00000 0.00000 0.50000 1.00000
  N3 N 0.50000 0.50000 0.00000 1.00000
  N4 N 0.50000 0.50000 0.50000 1.00000
  N5 N 0.00000 0.50000 0.50000 1.00000
  N6 N 0.50000 0.00000 0.50000 1.00000
  N7 N 0.00000 0.50000 0.00000 1.00000
  N8 N 0.50000 0.00000 0.00000 1.00000
Get direct link