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CeHgCl6

Alexandria ALEX

Alex-ID: agm005748314 · Space group: P-31m (#162)

Basic Information

Formula
CeHgCl6
Alex-ID
agm005748314
Elements
3
Sites
8
Space group
P-31m (#162)
Crystal system
trigonal
Volume
285.10
ų
Cell a
6.8858
Å
Cell b
6.9129
Å
Cell c
6.9129
Å
α angle
60.05
°
β angle
90.35
°
γ angle
89.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeHgCl6
Ce
1.00 · 12.5%
Hg
1.00 · 12.5%
Cl
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0514
eV/atom
Formation energy
-1.8157
eV/atom
Corrected total energy
-28.3439
eV
Raw total energy
-28.3439
eV

Electronic Structure

Indirect band gap
1.3937
eV
Direct band gap
1.3948
eV
DOS at Fermi level
-0.0019
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_257_spg12

Decomposition

CeCl4 HgCl2

Computed at

2023-07-24 17:31:01.599614

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: agm005748314).

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 agm005748314
data_agm005748314
_cell_length_a     6.88577
_cell_length_b     6.91295
_cell_length_c     6.91295
_cell_angle_alpha  60.04875
_cell_angle_beta   90.35014
_cell_angle_gamma  89.64987
_cell_volume       285.09552
_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
  Ce1 Ce 0.00000 0.02075 0.02075 1.00000
  Hg1 Hg 0.50000 0.02084 0.02084 1.00000
  Cl1 Cl 0.76164 0.72184 0.31956 1.00000
  Cl2 Cl 0.23836 0.31956 0.72184 1.00000
  Cl3 Cl 0.24319 0.02088 0.31999 1.00000
  Cl4 Cl 0.24314 0.72161 0.02054 1.00000
  Cl5 Cl 0.75686 0.02054 0.72161 1.00000
  Cl6 Cl 0.75681 0.31999 0.02088 1.00000
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