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Cs2FeHgCl6

Alexandria ALEX

Alex-ID: agm004933531 · Space group: C2/m (#12)

Basic Information

Formula
Cs2FeHgCl6
Alex-ID
agm004933531
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
305.18
ų
Cell a
7.5044
Å
Cell b
7.5169
Å
Cell c
7.6573
Å
α angle
120.74
°
β angle
120.58
°
γ angle
87.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2FeHgCl6
Cs
2.00 · 20.0%
Fe
1.00 · 10.0%
Hg
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0730
eV/atom
Formation energy
-1.5548
eV/atom
Corrected total energy
-33.6072
eV
Raw total energy
-33.6072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0470
eV
DOS at Fermi level
2.8858
Total magnetisation
3.9977
μB

Additional Information

Prototype ID

ABC2D6_448_spg107

Decomposition

Cs2HgCl4 Cs3(FeCl4)2 CsFeCl4 HgCl

Computed at

2022-07-22 01:47:39.987454

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: agm004933531).

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 agm004933531
data_agm004933531
_cell_length_a     7.50441
_cell_length_b     7.51691
_cell_length_c     7.65733
_cell_angle_alpha  120.73531
_cell_angle_beta   120.57802
_cell_angle_gamma  87.71392
_cell_volume       305.18035
_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 0.74994 0.25025 0.50004 1.00000
  Cs2 Cs 0.24978 0.75054 0.49945 1.00000
  Fe1 Fe 0.99982 0.00044 0.99976 1.00000
  Hg1 Hg 0.49988 0.50040 0.99995 1.00000
  Cl1 Cl 0.77729 0.78430 0.99949 1.00000
  Cl2 Cl 0.78339 0.77753 0.56076 1.00000
  Cl3 Cl 0.22231 0.21647 0.99975 1.00000
  Cl4 Cl 0.73924 0.26151 0.99175 1.00000
  Cl5 Cl 0.21657 0.22313 0.43866 1.00000
  Cl6 Cl 0.26073 0.73937 0.00833 1.00000
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