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Cu2H2Br3

Alexandria ALEX

Alex-ID: agm005555366 · Space group: P-1 (#2)

Basic Information

Formula
Cu2H2Br3
Alex-ID
agm005555366
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
148.24
ų
Cell a
3.7928
Å
Cell b
6.1544
Å
Cell c
7.1322
Å
α angle
70.25
°
β angle
74.29
°
γ angle
94.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2H2Br3
Cu
2.00 · 28.6%
H
2.00 · 28.6%
Br
3.00 · 42.9%

Energy & Stability

Energy above hull
0.3808
eV/atom
Formation energy
0.1203
eV/atom
Corrected total energy
-18.9762
eV
Raw total energy
-18.9762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5410
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_659_spg2

Decomposition

H2Br CuBr

Computed at

2023-06-07 04:04:09.477751

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: agm005555366).

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 agm005555366
data_agm005555366
_cell_length_a     3.79283
_cell_length_b     6.15440
_cell_length_c     7.13215
_cell_angle_alpha  70.25423
_cell_angle_beta   74.28803
_cell_angle_gamma  94.35763
_cell_volume       148.24000
_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 0.18620 0.35278 0.06660 1.00000
  Cu2 Cu 0.81380 0.64722 0.93340 1.00000
  H1 H 0.13662 0.16290 0.62398 1.00000
  H2 H 0.86338 0.83710 0.37602 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.36248 0.29538 0.39931 1.00000
  Br3 Br 0.63752 0.70462 0.60069 1.00000
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