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Cs2HoHgCl6

Alexandria ALEX

Alex-ID: agm004933540 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Cs2HoHgCl6
Alex-ID
agm004933540
Elements
4
Sites
20
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
701.24
ų
Cell a
7.9216
Å
Cell b
7.9174
Å
Cell c
11.1806
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2HoHgCl6
Cs
4.00 · 20.0%
Ho
2.00 · 10.0%
Hg
2.00 · 10.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1007
eV/atom
Formation energy
-2.1217
eV/atom
Corrected total energy
-70.7854
eV
Raw total energy
-70.7854
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
9.4679
Total magnetisation
0.0054
μB

Additional Information

Prototype ID

ABC2D6_260_spg225

Decomposition

Cs2HoCl5 HgCl

Computed at

2022-07-22 00:03:14.151769

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: agm004933540).

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 agm004933540
data_agm004933540
_cell_length_a     7.92164
_cell_length_b     7.91742
_cell_length_c     11.18065
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       701.23780
_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 0.50000 0.75075 0.24999 1.00000
  Cs2 Cs 0.00000 0.24925 0.74999 1.00000
  Cs3 Cs 0.50000 0.75075 0.75001 1.00000
  Cs4 Cs 0.00000 0.24925 0.25001 1.00000
  Ho1 Ho 0.50000 0.24989 0.50000 1.00000
  Ho2 Ho 0.00000 0.75011 0.00000 1.00000
  Hg1 Hg 0.00000 0.74981 0.50000 1.00000
  Hg2 Hg 0.50000 0.25019 0.00000 1.00000
  Cl1 Cl 0.50000 0.24892 0.26502 1.00000
  Cl2 Cl 0.50000 0.24892 0.73498 1.00000
  Cl3 Cl 0.00000 0.75108 0.23498 1.00000
  Cl4 Cl 0.00000 0.75108 0.76502 1.00000
  Cl5 Cl 0.26543 0.01538 0.50000 1.00000
  Cl6 Cl 0.73457 0.01538 0.50000 1.00000
  Cl7 Cl 0.26568 0.48462 0.50000 1.00000
  Cl8 Cl 0.73432 0.48462 0.50000 1.00000
  Cl9 Cl 0.76568 0.51538 0.00000 1.00000
  Cl10 Cl 0.23432 0.51538 0.00000 1.00000
  Cl11 Cl 0.23457 0.98462 0.00000 1.00000
  Cl12 Cl 0.76543 0.98462 0.00000 1.00000
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