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Cu2Hg3Br8

Alexandria ALEX

Alex-ID: agm005628126 · Space group: C2/m (#12)

Basic Information

Formula
Cu2Hg3Br8
Alex-ID
agm005628126
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
376.43
ų
Cell a
7.1256
Å
Cell b
8.2930
Å
Cell c
7.9417
Å
α angle
121.47
°
β angle
106.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Hg3Br8
Cu
2.00 · 15.4%
Hg
3.00 · 23.1%
Br
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0447
eV/atom
Formation energy
-0.3330
eV/atom
Corrected total energy
-27.1145
eV
Raw total energy
-27.1145
eV

Electronic Structure

Indirect band gap
0.0839
eV
Direct band gap
0.1926
eV
DOS at Fermi level
10.5171
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_280_spg12

Decomposition

HgBr2 CuBr

Computed at

2023-06-15 17:29:06.495651

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: agm005628126).

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 agm005628126
data_agm005628126
_cell_length_a     7.12559
_cell_length_b     8.29297
_cell_length_c     7.94169
_cell_angle_alpha  121.47429
_cell_angle_beta   106.84841
_cell_angle_gamma  90.00001
_cell_volume       376.42634
_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 0.61606 0.66482 0.32965 1.00000
  Cu2 Cu 0.38394 0.33518 0.67035 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Hg2 Hg 1.00000 0.73553 1.00000 1.00000
  Hg3 Hg 0.00000 0.26447 0.00000 1.00000
  Br1 Br 0.74047 0.36730 0.73460 1.00000
  Br2 Br 0.25953 0.63270 0.26540 1.00000
  Br3 Br 0.75155 0.86751 0.73501 1.00000
  Br4 Br 0.24845 0.13249 0.26499 1.00000
  Br5 Br 0.75373 0.37455 0.24975 1.00000
  Br6 Br 0.75373 0.87519 0.24975 1.00000
  Br7 Br 0.24627 0.12481 0.75025 1.00000
  Br8 Br 0.24627 0.62545 0.75025 1.00000
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