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Cs2HgCl

Alexandria ALEX

Alex-ID: agm005758832 · Space group: Cmcm (#63)

Basic Information

Formula
Cs2HgCl
Alex-ID
agm005758832
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
396.63
ų
Cell a
5.2014
Å
Cell b
5.1055
Å
Cell c
15.1525
Å
α angle
99.70
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2HgCl
Cs
4.00 · 50.0%
Hg
2.00 · 25.0%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0366
eV/atom
Formation energy
-1.2043
eV/atom
Corrected total energy
-16.2899
eV
Raw total energy
-16.2899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0207
eV
DOS at Fermi level
3.0837
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_434_spg63

Decomposition

CsHg CsCl

Computed at

2023-07-11 21:58:10.911617

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: agm005758832).

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 agm005758832
data_agm005758832
_cell_length_a     5.20143
_cell_length_b     5.10545
_cell_length_c     15.15245
_cell_angle_alpha  99.69885
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       396.63165
_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
  Cs1 Cs 0.75000 0.69104 0.38209 1.00000
  Cs2 Cs 0.25000 0.30896 0.61791 1.00000
  Cs3 Cs 0.75000 0.92587 0.85173 1.00000
  Cs4 Cs 0.25000 0.07413 0.14827 1.00000
  Hg1 Hg 0.25000 0.47284 0.94568 1.00000
  Hg2 Hg 0.75000 0.52716 0.05432 1.00000
  Cl1 Cl 0.25000 0.19315 0.38631 1.00000
  Cl2 Cl 0.75000 0.80685 0.61369 1.00000
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