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Cd2Hg4Cl

Alexandria ALEX

Alex-ID: agm096416403 · Space group: P1 (#1)

Basic Information

Formula
Cd2Hg4Cl
Alex-ID
agm096416403
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
194.00
ų
Cell a
3.6531
Å
Cell b
5.6465
Å
Cell c
9.6201
Å
α angle
87.09
°
β angle
101.78
°
γ angle
90.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Hg4Cl
Cd
2.00 · 28.6%
Hg
4.00 · 57.1%
Cl
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1137
eV/atom
Formation energy
-0.2038
eV/atom
Corrected total energy
-5.9715
eV
Raw total energy
-5.9715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5858
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1567_spg12

Decomposition

Cd Hg CdCl2

Computed at

2025-04-11 23:54:57

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: agm096416403).

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 agm096416403
data_agm096416403
_cell_length_a     3.65309
_cell_length_b     5.64648
_cell_length_c     9.62012
_cell_angle_alpha  87.08765
_cell_angle_beta   101.78364
_cell_angle_gamma  90.85487
_cell_volume       194.00025
_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
  Cd1 Cd 0.21202 0.19055 0.04625 1.00000
  Cd2 Cd 0.44609 0.98146 0.51264 1.00000
  Hg1 Hg 0.95535 0.48302 0.62036 1.00000
  Hg2 Hg 0.80826 0.91815 0.24620 1.00000
  Hg3 Hg 0.09244 0.95628 0.78371 1.00000
  Hg4 Hg 0.30999 0.45955 0.32603 1.00000
  Cl1 Cl 0.67584 0.51100 0.96482 1.00000
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