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Cu6HgCl8

Alexandria ALEX

Alex-ID: agm072393488 · Space group: R-3 (#148)

Basic Information

Formula
Cu6HgCl8
Alex-ID
agm072393488
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
331.63
ų
Cell a
6.9597
Å
Cell b
6.9597
Å
Cell c
6.9597
Å
α angle
95.76
°
β angle
95.76
°
γ angle
95.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu6HgCl8
Cu
6.00 · 40.0%
Hg
1.00 · 6.7%
Cl
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0751
eV/atom
Formation energy
-0.7082
eV/atom
Corrected total energy
-45.9741
eV
Raw total energy
-45.9741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.8759
Total magnetisation
1.9365
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

Cu3Cl4 HgCl Cu

Computed at

2024-10-05 16:32:44.373101

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: agm072393488).

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 agm072393488
data_agm072393488
_cell_length_a     6.95966
_cell_length_b     6.95966
_cell_length_c     6.95966
_cell_angle_alpha  95.75862
_cell_angle_beta   95.75862
_cell_angle_gamma  95.75862
_cell_volume       331.62852
_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 0.63256 0.30849 0.21344 1.00000
  Cu2 Cu 0.21344 0.63256 0.30849 1.00000
  Cu3 Cu 0.30849 0.21344 0.63256 1.00000
  Cu4 Cu 0.36744 0.69151 0.78656 1.00000
  Cu5 Cu 0.78656 0.36744 0.69151 1.00000
  Cu6 Cu 0.69151 0.78656 0.36744 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.33088 0.33088 0.33088 1.00000
  Cl2 Cl 0.66912 0.66912 0.66912 1.00000
  Cl3 Cl 0.12052 0.43121 0.77407 1.00000
  Cl4 Cl 0.77407 0.12052 0.43121 1.00000
  Cl5 Cl 0.43121 0.77407 0.12052 1.00000
  Cl6 Cl 0.87948 0.56879 0.22593 1.00000
  Cl7 Cl 0.22593 0.87948 0.56879 1.00000
  Cl8 Cl 0.56879 0.22593 0.87948 1.00000
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