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Cs3HgCl

Alexandria ALEX

Alex-ID: agm005755129 · Space group: P2_1/m (#11)

Basic Information

Formula
Cs3HgCl
Alex-ID
agm005755129
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
575.71
ų
Cell a
4.8816
Å
Cell b
11.4399
Å
Cell c
11.2130
Å
α angle
113.16
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3HgCl
Cs
6.00 · 60.0%
Hg
2.00 · 20.0%
Cl
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0845
eV/atom
Formation energy
-0.9148
eV/atom
Corrected total energy
-17.5157
eV
Raw total energy
-17.5157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0247
eV
DOS at Fermi level
6.0948
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC3_5498_spg11

Decomposition

Cs2Hg CsCl

Computed at

2023-07-03 09:07:54.783931

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: agm005755129).

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 agm005755129
data_agm005755129
_cell_length_a     4.88160
_cell_length_b     11.43986
_cell_length_c     11.21300
_cell_angle_alpha  113.16306
_cell_angle_beta   89.99994
_cell_angle_gamma  90.00019
_cell_volume       575.71016
_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 0.25000 0.62084 0.38325 1.00000
  Cs2 Cs 0.75000 0.37916 0.61675 1.00000
  Cs3 Cs 0.25000 0.01496 0.71462 1.00000
  Cs4 Cs 0.75000 0.27319 0.11975 1.00000
  Cs5 Cs 0.75000 0.98504 0.28538 1.00000
  Cs6 Cs 0.25000 0.72681 0.88025 1.00000
  Hg1 Hg 0.75000 0.58714 0.06383 1.00000
  Hg2 Hg 0.25000 0.41286 0.93617 1.00000
  Cl1 Cl 0.75000 0.70288 0.63478 1.00000
  Cl2 Cl 0.25000 0.29712 0.36522 1.00000
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