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CuHBr2

Alexandria ALEX

Alex-ID: agm005653557 · Space group: C2 (#5)

Basic Information

Formula
CuHBr2
Alex-ID
agm005653557
Elements
3
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
219.83
ų
Cell a
7.1170
Å
Cell b
6.7174
Å
Cell c
6.5460
Å
α angle
68.02
°
β angle
58.69
°
γ angle
55.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuHBr2
Cu
2.00 · 25.0%
H
2.00 · 25.0%
Br
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0908
eV/atom
Formation energy
-0.2005
eV/atom
Corrected total energy
-23.0948
eV
Raw total energy
-23.0948
eV

Electronic Structure

Indirect band gap
1.9176
eV
Direct band gap
2.0753
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0567
μB

Additional Information

Prototype ID

ABC2_8864_spg5

Decomposition

H2Br Cu3Br4 HBr

Computed at

2023-07-10 04:29:02.102568

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: agm005653557).

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 agm005653557
data_agm005653557
_cell_length_a     7.11696
_cell_length_b     6.71738
_cell_length_c     6.54598
_cell_angle_alpha  68.01880
_cell_angle_beta   58.69424
_cell_angle_gamma  55.87799
_cell_volume       219.82901
_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 0.80773 0.76542 0.27219 1.00000
  Cu2 Cu 0.46590 0.60564 0.11535 1.00000
  H1 H 0.47790 0.27961 0.90990 1.00000
  H2 H 0.98662 0.40033 0.78337 1.00000
  Br1 Br 0.07279 0.62601 0.44587 1.00000
  Br2 Br 0.50955 0.93703 0.13150 1.00000
  Br3 Br 0.90797 0.27011 0.03090 1.00000
  Br4 Br 0.43628 0.52909 0.78228 1.00000
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