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CuBr4(NO)2

Alexandria ALEX

Alex-ID: agm005237154 · Space group: P4_2/mnm (#136)

Basic Information

Formula
CuBr4(NO)2
Alex-ID
agm005237154
Elements
4
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
484.69
ų
Cell a
8.8163
Å
Cell b
8.8163
Å
Cell c
6.2357
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuBr4(NO)2
Cu
2.00 · 11.1%
Br
8.00 · 44.4%
N
4.00 · 22.2%
O
4.00 · 22.2%

Energy & Stability

Energy above hull
1.4889
eV/atom
Formation energy
1.0838
eV/atom
Corrected total energy
-53.8369
eV
Raw total energy
-51.0277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
7.9130
Total magnetisation
11.7236
μB

Additional Information

Prototype ID

AB2C2D4_125_spg136

Decomposition

Cu(NO3)2 Cu(BrN)2 Br

Computed at

2023-05-07 15:07:01.457189

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: agm005237154).

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 agm005237154
data_agm005237154
_cell_length_a     8.81634
_cell_length_b     8.81634
_cell_length_c     6.23570
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       484.68808
_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 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.18938 0.18938 0.00000 1.00000
  Br2 Br 0.81062 0.81062 0.00000 1.00000
  Br3 Br 0.31062 0.68938 0.50000 1.00000
  Br4 Br 0.68938 0.31062 0.50000 1.00000
  Br5 Br 0.36707 0.63293 0.00000 1.00000
  Br6 Br 0.63293 0.36707 0.00000 1.00000
  Br7 Br 0.86707 0.86707 0.50000 1.00000
  Br8 Br 0.13293 0.13293 0.50000 1.00000
  N1 N 0.00000 0.50000 0.25000 1.00000
  N2 N 0.00000 0.50000 0.75000 1.00000
  N3 N 0.50000 0.00000 0.25000 1.00000
  N4 N 0.50000 0.00000 0.75000 1.00000
  O1 O 0.00000 0.00000 0.30206 1.00000
  O2 O 0.00000 0.00000 0.69794 1.00000
  O3 O 0.50000 0.50000 0.80206 1.00000
  O4 O 0.50000 0.50000 0.19794 1.00000
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