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RbZnNiCl6

Alexandria ALEX

Alex-ID: agm005099208 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
RbZnNiCl6
Alex-ID
agm005099208
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
253.95
ų
Cell a
6.2012
Å
Cell b
6.4832
Å
Cell c
7.4190
Å
α angle
92.73
°
β angle
91.40
°
γ angle
58.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbZnNiCl6
Rb
1.00 · 11.1%
Zn
1.00 · 11.1%
Ni
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0527
eV/atom
Formation energy
-1.3968
eV/atom
Corrected total energy
-28.1244
eV
Raw total energy
-28.1244
eV

Electronic Structure

Indirect band gap
0.4735
eV
Direct band gap
0.5287
eV
DOS at Fermi level
-0.0729
Total magnetisation
0.9979
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Rb2NiCl6 ZnCl2 NiCl2

Computed at

2022-08-14 07:45:39.726793

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: agm005099208).

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 agm005099208
data_agm005099208
_cell_length_a     6.20118
_cell_length_b     6.48322
_cell_length_c     7.41898
_cell_angle_alpha  92.72915
_cell_angle_beta   91.40482
_cell_angle_gamma  58.46975
_cell_volume       253.94588
_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
  Rb1 Rb 0.00931 0.99537 0.99998 1.00000
  Zn1 Zn 0.35752 0.32123 0.50004 1.00000
  Ni1 Ni 0.66663 0.66677 0.49993 1.00000
  Cl1 Cl 0.97622 0.38405 0.32249 1.00000
  Cl2 Cl 0.37777 0.98074 0.67360 1.00000
  Cl3 Cl 0.62893 0.38096 0.69705 1.00000
  Cl4 Cl 0.97586 0.63987 0.67758 1.00000
  Cl5 Cl 0.37818 0.64123 0.32623 1.00000
  Cl6 Cl 0.62934 0.98983 0.30301 1.00000
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