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Cs2NiCl6O

Alexandria ALEX

Alex-ID: agm004473571 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Cs2NiCl6O
Alex-ID
agm004473571
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
272.33
ų
Cell a
6.8531
Å
Cell b
6.8531
Å
Cell c
7.5568
Å
α angle
63.04
°
β angle
63.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2NiCl6O
Cs
2.00 · 20.0%
Ni
1.00 · 10.0%
O
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3725
eV/atom
Formation energy
-1.0943
eV/atom
Corrected total energy
-30.9212
eV
Raw total energy
-28.0550
eV

Electronic Structure

Indirect band gap
0.1537
eV
Direct band gap
0.4098
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D6_376_spg139

Decomposition

NiCl3 Cs2NiCl6 Cl2O CsClO4

Computed at

2017-09-12 13:17:54

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: agm004473571).

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 agm004473571
data_agm004473571
_cell_length_a     6.85312
_cell_length_b     6.85312
_cell_length_c     7.55677
_cell_angle_alpha  63.03523
_cell_angle_beta   63.03523
_cell_angle_gamma  90.00000
_cell_volume       272.32580
_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 0.75000 0.25000 0.50000 1.00000
  Cs2 Cs 0.25000 0.75000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.19266 0.19266 0.61469 1.00000
  Cl2 Cl 0.80734 0.80734 0.38531 1.00000
  Cl3 Cl 0.27512 0.27512 0.00000 1.00000
  Cl4 Cl 0.72488 0.72488 0.00000 1.00000
  Cl5 Cl 0.72488 0.27512 0.00000 1.00000
  Cl6 Cl 0.27512 0.72488 0.00000 1.00000
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