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Hg8WCl6

Alexandria ALEX

Alex-ID: agm072120409 · Space group: P-1 (#2)

Basic Information

Formula
Hg8WCl6
Alex-ID
agm072120409
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
460.94
ų
Cell a
6.3425
Å
Cell b
6.3383
Å
Cell c
12.5086
Å
α angle
83.30
°
β angle
71.57
°
γ angle
75.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg8WCl6
Hg
8.00 · 53.3%
W
1.00 · 6.7%
Cl
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0466
eV/atom
Formation energy
-0.6099
eV/atom
Corrected total energy
-32.5116
eV
Raw total energy
-32.5116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0203
eV
DOS at Fermi level
6.0830
Total magnetisation
0.8004
μB

Additional Information

Prototype ID

AB6C8_1137_spg2

Decomposition

WCl2 Hg HgCl

Computed at

2024-10-05 20:24:26.606958

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: agm072120409).

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 agm072120409
data_agm072120409
_cell_length_a     6.34248
_cell_length_b     6.33830
_cell_length_c     12.50863
_cell_angle_alpha  83.29782
_cell_angle_beta   71.57481
_cell_angle_gamma  75.22207
_cell_volume       460.93818
_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
  Hg1 Hg 0.04945 0.12117 0.62323 1.00000
  Hg2 Hg 0.95055 0.87883 0.37677 1.00000
  Hg3 Hg 0.54667 0.11580 0.62939 1.00000
  Hg4 Hg 0.04227 0.62041 0.62764 1.00000
  Hg5 Hg 0.53854 0.61679 0.63374 1.00000
  Hg6 Hg 0.45333 0.88420 0.37061 1.00000
  Hg7 Hg 0.95773 0.37959 0.37236 1.00000
  Hg8 Hg 0.46146 0.38321 0.36626 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.32105 0.74000 0.90923 1.00000
  Cl2 Cl 0.80600 0.93673 0.88045 1.00000
  Cl3 Cl 0.13374 0.27217 0.87274 1.00000
  Cl4 Cl 0.67895 0.26000 0.09077 1.00000
  Cl5 Cl 0.19400 0.06327 0.11955 1.00000
  Cl6 Cl 0.86626 0.72783 0.12726 1.00000
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