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Cu4Br5N2

Alexandria ALEX

Alex-ID: agm005682691 · Space group: P-1 (#2)

Basic Information

Formula
Cu4Br5N2
Alex-ID
agm005682691
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
329.15
ų
Cell a
3.7188
Å
Cell b
8.8207
Å
Cell c
10.0849
Å
α angle
93.95
°
β angle
94.15
°
γ angle
89.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu4Br5N2
Cu
4.00 · 36.4%
Br
5.00 · 45.5%
N
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0573
eV/atom
Formation energy
-0.2287
eV/atom
Corrected total energy
-43.4248
eV
Raw total energy
-43.4248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4218
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B4C5_995_spg2

Decomposition

Cu3Br4 CuBrN2

Computed at

2023-06-24 08:12:41.177360

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: agm005682691).

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 agm005682691
data_agm005682691
_cell_length_a     3.71880
_cell_length_b     8.82072
_cell_length_c     10.08488
_cell_angle_alpha  93.94884
_cell_angle_beta   94.14915
_cell_angle_gamma  89.31397
_cell_volume       329.15062
_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 0.54968 0.52754 0.25544 1.00000
  Cu2 Cu 0.99023 0.19472 0.98690 1.00000
  Cu3 Cu 0.45032 0.47246 0.74456 1.00000
  Cu4 Cu 0.00977 0.80528 0.01310 1.00000
  Br1 Br 0.03622 0.33135 0.19844 1.00000
  Br2 Br 0.96378 0.66865 0.80156 1.00000
  Br3 Br 0.05346 0.72640 0.23354 1.00000
  Br4 Br 0.50000 0.00000 0.00000 1.00000
  Br5 Br 0.94654 0.27360 0.76646 1.00000
  N1 N 0.56025 0.51226 0.45210 1.00000
  N2 N 0.43975 0.48774 0.54790 1.00000
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