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Cs2CrHgCl6

Alexandria ALEX

Alex-ID: agm004933527 · Space group: Fm-3m (#225)

Basic Information

Formula
Cs2CrHgCl6
Alex-ID
agm004933527
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
295.07
ų
Cell a
7.4579
Å
Cell b
7.4580
Å
Cell c
7.4806
Å
α angle
60.09
°
β angle
60.09
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2CrHgCl6
Cs
2.00 · 20.0%
Cr
1.00 · 10.0%
Hg
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0810
eV/atom
Formation energy
-1.6705
eV/atom
Corrected total energy
-35.9255
eV
Raw total energy
-35.9255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2417
eV
DOS at Fermi level
1.3553
Total magnetisation
3.8334
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Cs2HgCl4 Cs3Cr2Cl9 Hg HgCl

Computed at

2022-07-21 23:42:12.830504

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: agm004933527).

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 agm004933527
data_agm004933527
_cell_length_a     7.45790
_cell_length_b     7.45803
_cell_length_c     7.48059
_cell_angle_alpha  60.08837
_cell_angle_beta   60.08892
_cell_angle_gamma  89.97294
_cell_volume       295.06827
_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 0.75006 0.24996 0.49998 1.00000
  Cs2 Cs 0.24994 0.75004 0.50001 1.00000
  Cr1 Cr 1.00000 1.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.22653 0.22652 0.54688 1.00000
  Cl2 Cl 0.77163 0.77144 0.99990 1.00000
  Cl3 Cl 0.22868 0.77153 0.00001 1.00000
  Cl4 Cl 0.77132 0.22847 1.00000 1.00000
  Cl5 Cl 0.22837 0.22856 0.00011 1.00000
  Cl6 Cl 0.77347 0.77347 0.45312 1.00000
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