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CuBr4(NO)2

Alexandria ALEX

Alex-ID: agm005502437 · Space group: I4/mmm (#139)

Basic Information

Formula
CuBr4(NO)2
Alex-ID
agm005502437
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
307.64
ų
Cell a
7.3659
Å
Cell b
7.3659
Å
Cell c
7.3659
Å
α angle
109.58
°
β angle
109.58
°
γ angle
109.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuBr4(NO)2
Cu
1.00 · 11.1%
Br
4.00 · 44.4%
N
2.00 · 22.2%
O
2.00 · 22.2%

Energy & Stability

Energy above hull
1.3329
eV/atom
Formation energy
0.9278
eV/atom
Corrected total energy
-28.3223
eV
Raw total energy
-26.9177
eV

Electronic Structure

Indirect band gap
0.3577
eV
Direct band gap
0.3654
eV
DOS at Fermi level
1.3269
Total magnetisation
9.0492
μB

Additional Information

Prototype ID

AB2C2D4_274_spg139

Decomposition

Cu(NO3)2 Cu(BrN)2 Br

Computed at

2023-03-19 14:26:28.127854

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: agm005502437).

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 agm005502437
data_agm005502437
_cell_length_a     7.36588
_cell_length_b     7.36588
_cell_length_c     7.36588
_cell_angle_alpha  109.57575
_cell_angle_beta   109.57575
_cell_angle_gamma  109.26237
_cell_volume       307.64348
_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
  Br1 Br 0.18997 0.18997 0.37994 1.00000
  Br2 Br 0.81003 0.81003 0.62006 1.00000
  Br3 Br 0.18997 0.81003 0.00000 1.00000
  Br4 Br 0.81003 0.18997 0.00000 1.00000
  N1 N 0.25000 0.75000 0.50000 1.00000
  N2 N 0.75000 0.25000 0.50000 1.00000
  O1 O 0.42766 0.42766 0.00000 1.00000
  O2 O 0.57234 0.57234 0.00000 1.00000
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