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Rb2ZnNiCl6

Alexandria ALEX

Alex-ID: agm004482747 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Rb2ZnNiCl6
Alex-ID
agm004482747
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
238.11
ų
Cell a
7.2365
Å
Cell b
7.2365
Å
Cell c
6.8453
Å
α angle
58.09
°
β angle
58.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2ZnNiCl6
Ni
1.00 · 10.0%
Zn
1.00 · 10.0%
Rb
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1330
eV/atom
Formation energy
-1.5656
eV/atom
Corrected total energy
-32.1759
eV
Raw total energy
-32.1759
eV

Electronic Structure

Indirect band gap
0.0987
eV
Direct band gap
0.1015
eV
DOS at Fermi level
0.0030
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D6_376_spg139

Decomposition

Rb2ZnCl4 NiCl2

Computed at

2017-08-31 17:37:54

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: agm004482747).

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 agm004482747
data_agm004482747
_cell_length_a     7.23655
_cell_length_b     7.23655
_cell_length_c     6.84532
_cell_angle_alpha  58.09068
_cell_angle_beta   58.09068
_cell_angle_gamma  90.00000
_cell_volume       238.11171
_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
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.75000 0.25000 0.50000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
  Cl1 Cl 0.24608 0.24608 0.50785 1.00000
  Cl2 Cl 0.75392 0.75392 0.49215 1.00000
  Cl3 Cl 0.25962 0.25962 0.00000 1.00000
  Cl4 Cl 0.74038 0.74038 0.00000 1.00000
  Cl5 Cl 0.74038 0.25962 0.00000 1.00000
  Cl6 Cl 0.25962 0.74038 0.00000 1.00000
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