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CeHgCl3

Alexandria ALEX

Alex-ID: agm005844729 · Space group: R-3 (#148)

Basic Information

Formula
CeHgCl3
Alex-ID
agm005844729
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
457.15
ų
Cell a
7.3845
Å
Cell b
7.3845
Å
Cell c
10.5774
Å
α angle
69.57
°
β angle
69.57
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeHgCl3
Ce
2.00 · 20.0%
Hg
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0614
eV/atom
Formation energy
-2.0735
eV/atom
Corrected total energy
-40.8476
eV
Raw total energy
-40.8476
eV

Electronic Structure

Indirect band gap
0.0832
eV
Direct band gap
0.0832
eV
DOS at Fermi level
10.5655
Total magnetisation
2.0001
μB

Additional Information

Prototype ID

ABC3_20_spg148

Decomposition

Hg CeCl3

Computed at

2023-07-03 07:13:09.964758

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: agm005844729).

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 agm005844729
data_agm005844729
_cell_length_a     7.38452
_cell_length_b     7.38454
_cell_length_c     10.57740
_cell_angle_alpha  69.56941
_cell_angle_beta   69.56925
_cell_angle_gamma  59.99959
_cell_volume       457.14515
_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 0.66726 0.66726 0.99821 1.00000
  Ce2 Ce 0.33274 0.33274 0.00179 1.00000
  Hg1 Hg 0.84044 0.84045 0.47866 1.00000
  Hg2 Hg 0.15956 0.15955 0.52134 1.00000
  Cl1 Cl 0.32483 0.57231 0.15710 1.00000
  Cl2 Cl 0.94576 0.32483 0.15710 1.00000
  Cl3 Cl 0.57231 0.94576 0.15710 1.00000
  Cl4 Cl 0.42769 0.05424 0.84290 1.00000
  Cl5 Cl 0.05424 0.67517 0.84290 1.00000
  Cl6 Cl 0.67517 0.42769 0.84290 1.00000
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