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CsNiCl6

Alexandria ALEX

Alex-ID: agm005809236 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CsNiCl6
Alex-ID
agm005809236
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.47
ų
Cell a
7.2445
Å
Cell b
7.2445
Å
Cell c
7.3126
Å
α angle
126.29
°
β angle
126.29
°
γ angle
59.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNiCl6
Cs
1.00 · 12.5%
Ni
1.00 · 12.5%
Cl
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0933
eV/atom
Formation energy
-1.1180
eV/atom
Corrected total energy
-23.1076
eV
Raw total energy
-23.1076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8040
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_114_spg12

Decomposition

NiCl4 Cs2NiCl6 CsCl7

Computed at

2023-07-24 18:34:32.479258

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: agm005809236).

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 agm005809236
data_agm005809236
_cell_length_a     7.24454
_cell_length_b     7.24454
_cell_length_c     7.31265
_cell_angle_alpha  126.29156
_cell_angle_beta   126.29156
_cell_angle_gamma  59.88567
_cell_volume       242.47069
_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 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.90365 0.37882 0.25864 1.00000
  Cl2 Cl 0.37882 0.90365 0.25864 1.00000
  Cl3 Cl 0.62118 0.09635 0.74136 1.00000
  Cl4 Cl 0.09635 0.62118 0.74136 1.00000
  Cl5 Cl 0.88387 0.88387 0.13249 1.00000
  Cl6 Cl 0.11613 0.11613 0.86751 1.00000
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