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CuH3Br5

Alexandria ALEX

Alex-ID: agm072389263 · Space group: P1 (#1)

Basic Information

Formula
CuH3Br5
Alex-ID
agm072389263
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
253.47
ų
Cell a
3.9025
Å
Cell b
7.4877
Å
Cell c
9.3037
Å
α angle
96.44
°
β angle
78.14
°
γ angle
75.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuH3Br5
Cu
1.00 · 11.1%
H
3.00 · 33.3%
Br
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0542
eV/atom
Formation energy
-0.2392
eV/atom
Corrected total energy
-24.3962
eV
Raw total energy
-24.3962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0379
eV
DOS at Fermi level
6.1719
Total magnetisation
0.5919
μB

Additional Information

Prototype ID

AB3C5_1479_spg1

Decomposition

CuBr2 HBr

Computed at

2024-09-26 02:02:07.024505

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: agm072389263).

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 agm072389263
data_agm072389263
_cell_length_a     3.90253
_cell_length_b     7.48767
_cell_length_c     9.30374
_cell_angle_alpha  96.44391
_cell_angle_beta   78.14496
_cell_angle_gamma  75.31842
_cell_volume       253.47160
_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 0.04881 0.07894 0.86495 1.00000
  H1 H 0.99828 0.00472 0.52783 1.00000
  H2 H 0.40100 0.29387 0.57512 1.00000
  H3 H 0.02494 0.53937 0.04230 1.00000
  Br1 Br 0.53237 0.99094 0.98450 1.00000
  Br2 Br 0.98316 0.37639 0.80317 1.00000
  Br3 Br 0.11326 0.62284 0.17354 1.00000
  Br4 Br 0.21384 0.85737 0.59479 1.00000
  Br5 Br 0.68433 0.23555 0.43379 1.00000
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