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Cu2Hg5S2

Alexandria ALEX

Alex-ID: agm009649872 · Space group: P1 (#1)

Basic Information

Formula
Cu2Hg5S2
Alex-ID
agm009649872
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
511.46
ų
Cell a
7.3591
Å
Cell b
9.6051
Å
Cell c
8.4313
Å
α angle
111.04
°
β angle
105.32
°
γ angle
100.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Hg5S2
Cu
4.00 · 22.2%
Hg
10.00 · 55.6%
S
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0700
eV/atom
Formation energy
-0.1514
eV/atom
Corrected total energy
-39.4842
eV
Raw total energy
-36.8303
eV

Electronic Structure

Indirect band gap
0.6487
eV
Direct band gap
0.6487
eV
DOS at Fermi level
-0.0985
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1938_spg1

Decomposition

Hg CuS

Computed at

2024-04-20 06:15:01.522322

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: agm009649872).

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 agm009649872
data_agm009649872
_cell_length_a     7.35914
_cell_length_b     9.60506
_cell_length_c     8.43131
_cell_angle_alpha  111.04076
_cell_angle_beta   105.32023
_cell_angle_gamma  100.18230
_cell_volume       511.45514
_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 0.43487 0.00252 0.12016 1.00000
  Cu2 Cu 0.78865 0.14959 0.49892 1.00000
  Cu3 Cu 0.03604 0.10002 0.88148 1.00000
  Cu4 Cu 0.22928 0.78700 0.78183 1.00000
  Hg1 Hg 0.20625 0.08873 0.60832 1.00000
  Hg2 Hg 0.59603 0.96980 0.70107 1.00000
  Hg3 Hg 0.11266 0.66388 0.31290 1.00000
  Hg4 Hg 0.89441 0.82855 0.18911 1.00000
  Hg5 Hg 0.33111 0.64203 0.04033 1.00000
  Hg6 Hg 0.62803 0.53251 0.84058 1.00000
  Hg7 Hg 0.04954 0.33338 0.24023 1.00000
  Hg8 Hg 0.44534 0.32203 0.05725 1.00000
  Hg9 Hg 0.90603 0.49991 0.59156 1.00000
  Hg10 Hg 0.43564 0.26913 0.42863 1.00000
  S1 S 0.11498 0.92763 0.97660 1.00000
  S2 S 0.40023 0.70959 0.61031 1.00000
  S3 S 0.75397 0.05545 0.21430 1.00000
  S4 S 0.82942 0.21706 0.78444 1.00000
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