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Cu4Hg4S4BrCl3

Alexandria ALEX

Alex-ID: agm011004887 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Cu4Hg4S4BrCl3
Alex-ID
agm011004887
Elements
5
Sites
16
Space group
Pm (#6)
Crystal system
monoclinic
Volume
377.39
ų
Cell a
7.2521
Å
Cell b
4.0522
Å
Cell c
12.8421
Å
α angle
90.00
°
β angle
90.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu4Hg4S4BrCl3
Cu
4.00 · 25.0%
Hg
4.00 · 25.0%
S
4.00 · 25.0%
Br
1.00 · 6.3%
Cl
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0158
eV/atom
Formation energy
-0.5836
eV/atom
Corrected total energy
-49.3645
eV
Raw total energy
-46.7107
eV

Electronic Structure

Indirect band gap
0.6065
eV
Direct band gap
0.6065
eV
DOS at Fermi level
-0.1129
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D4E4_3_spg1

Decomposition

HgCl CuS HgBr

Computed at

2025-01-29 14:04:42

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: agm011004887).

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 agm011004887
data_agm011004887
_cell_length_a     7.25209
_cell_length_b     4.05221
_cell_length_c     12.84210
_cell_angle_alpha  90.00000
_cell_angle_beta   90.22847
_cell_angle_gamma  90.00000
_cell_volume       377.38818
_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 0.19804 0.00000 0.45620 1.00000
  Cu2 Cu 0.80365 0.00000 0.54441 1.00000
  Cu3 Cu 0.69776 0.00000 0.04804 1.00000
  Cu4 Cu 0.31130 0.00000 0.94779 1.00000
  Hg1 Hg 0.40602 0.50000 0.24820 1.00000
  Hg2 Hg 0.59760 0.50000 0.75239 1.00000
  Hg3 Hg 0.90552 0.50000 0.25786 1.00000
  Hg4 Hg 0.09598 0.50000 0.74309 1.00000
  S1 S 0.16348 0.50000 0.38241 1.00000
  S2 S 0.83891 0.50000 0.61920 1.00000
  S3 S 0.66259 0.50000 0.12372 1.00000
  S4 S 0.34063 0.50000 0.87542 1.00000
  Br1 Br 0.16933 0.00000 0.11573 1.00000
  Cl1 Cl 0.80965 0.00000 0.88383 1.00000
  Cl2 Cl 0.67921 0.00000 0.38366 1.00000
  Cl3 Cl 0.32031 0.00000 0.61804 1.00000
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