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Cu2Hg3S2

Alexandria ALEX

Alex-ID: agm009605477 · Space group: P-1 (#2)

Basic Information

Formula
Cu2Hg3S2
Alex-ID
agm009605477
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
160.23
ų
Cell a
3.7778
Å
Cell b
3.7774
Å
Cell c
13.3881
Å
α angle
81.98
°
β angle
99.67
°
γ angle
61.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Hg3S2
Cu
2.00 · 28.6%
Hg
3.00 · 42.9%
S
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0672
eV/atom
Formation energy
-0.2174
eV/atom
Corrected total energy
-19.1795
eV
Raw total energy
-17.8526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0304
eV
DOS at Fermi level
4.1259
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_1807_spg12

Decomposition

Hg CuS

Computed at

2024-04-06 15:06:41

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: agm009605477).

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 agm009605477
data_agm009605477
_cell_length_a     3.77780
_cell_length_b     3.77742
_cell_length_c     13.38809
_cell_angle_alpha  81.97675
_cell_angle_beta   99.66687
_cell_angle_gamma  61.56916
_cell_volume       160.22656
_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 0.23348 0.10104 0.57526 1.00000
  Cu2 Cu 0.76652 0.89896 0.42474 1.00000
  Hg1 Hg 0.81678 0.46234 0.16808 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Hg3 Hg 0.18322 0.53766 0.83192 1.00000
  S1 S 0.05738 0.28232 0.38156 1.00000
  S2 S 0.94262 0.71768 0.61844 1.00000
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