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CsNiHCl6

Alexandria ALEX

Alex-ID: agm005098445 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CsNiHCl6
Alex-ID
agm005098445
Elements
4
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
250.76
ų
Cell a
7.5485
Å
Cell b
6.8912
Å
Cell c
7.3200
Å
α angle
65.83
°
β angle
87.30
°
γ angle
49.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNiHCl6
Cs
1.00 · 11.1%
Ni
1.00 · 11.1%
H
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0545
eV/atom
Formation energy
-1.1554
eV/atom
Corrected total energy
-27.8019
eV
Raw total energy
-27.8018
eV

Electronic Structure

Indirect band gap
0.4021
eV
Direct band gap
0.4641
eV
DOS at Fermi level
0.7964
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_466_spg2

Decomposition

NiCl4 Cs2NiCl6 HCl

Computed at

2022-12-21 22:18:15.062285

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: agm005098445).

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 agm005098445
data_agm005098445
_cell_length_a     7.54847
_cell_length_b     6.89117
_cell_length_c     7.31998
_cell_angle_alpha  65.82574
_cell_angle_beta   87.30100
_cell_angle_gamma  49.52215
_cell_volume       250.76363
_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 0.83310 0.27800 0.99976 1.00000
  Ni1 Ni 0.33321 0.27769 0.49981 1.00000
  H1 H 0.83517 0.77665 0.50089 1.00000
  Cl1 Cl 0.00653 0.55060 0.22242 1.00000
  Cl2 Cl 0.23965 0.02142 0.68584 1.00000
  Cl3 Cl 0.65921 0.00551 0.77746 1.00000
  Cl4 Cl 0.10205 0.59634 0.62180 1.00000
  Cl5 Cl 0.42658 0.53413 0.31365 1.00000
  Cl6 Cl 0.56426 0.95972 0.37828 1.00000
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