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CuN2Cl3

Alexandria ALEX

Alex-ID: agm005696031 · Space group: P-1 (#2)

Basic Information

Formula
CuN2Cl3
Alex-ID
agm005696031
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
307.48
ų
Cell a
8.2346
Å
Cell b
9.6481
Å
Cell c
36.7740
Å
α angle
146.78
°
β angle
161.73
°
γ angle
48.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuN2Cl3
Cu
2.00 · 16.7%
N
4.00 · 33.3%
Cl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.9809
eV/atom
Formation energy
0.3253
eV/atom
Corrected total energy
-43.7487
eV
Raw total energy
-43.7487
eV

Electronic Structure

Indirect band gap
0.1369
eV
Direct band gap
0.1859
eV
DOS at Fermi level
1.3130
Total magnetisation
2.0060
μB

Additional Information

Prototype ID

AB2C3_2712_spg2

Decomposition

N2Cl CuCl2

Computed at

2023-08-31 08:07:48.275168

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: agm005696031).

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 agm005696031
data_agm005696031
_cell_length_a     8.23463
_cell_length_b     9.64812
_cell_length_c     36.77399
_cell_angle_alpha  146.77951
_cell_angle_beta   161.73315
_cell_angle_gamma  48.79791
_cell_volume       307.48261
_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 0.28907 0.02947 0.33666 1.00000
  Cu2 Cu 0.71093 0.97053 0.66334 1.00000
  N1 N 0.76235 0.54328 0.14072 1.00000
  N2 N 0.19345 0.25084 0.33261 1.00000
  N3 N 0.23765 0.45672 0.85928 1.00000
  N4 N 0.80655 0.74916 0.66739 1.00000
  Cl1 Cl 0.45226 0.32338 0.49595 1.00000
  Cl2 Cl 0.59033 0.79621 0.04335 1.00000
  Cl3 Cl 0.54774 0.67662 0.50405 1.00000
  Cl4 Cl 0.40967 0.20379 0.95665 1.00000
  Cl5 Cl 0.33584 0.59262 0.30602 1.00000
  Cl6 Cl 0.66416 0.40738 0.69398 1.00000
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