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Rb2NiHCl6

Alexandria ALEX

Alex-ID: agm004482735 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Rb2NiHCl6
Alex-ID
agm004482735
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
263.47
ų
Cell a
7.6122
Å
Cell b
7.6122
Å
Cell c
7.0461
Å
α angle
57.30
°
β angle
57.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2NiHCl6
Ni
1.00 · 10.0%
H
1.00 · 10.0%
Rb
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0541
eV/atom
Formation energy
-1.4276
eV/atom
Corrected total energy
-32.7580
eV
Raw total energy
-32.7580
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5909
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D6_376_spg139

Decomposition

RbNiCl3 RbH2Cl3 Rb2NiCl6

Computed at

2017-08-31 05:30:06

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: agm004482735).

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 agm004482735
data_agm004482735
_cell_length_a     7.61220
_cell_length_b     7.61220
_cell_length_c     7.04609
_cell_angle_alpha  57.30464
_cell_angle_beta   57.30464
_cell_angle_gamma  90.00000
_cell_volume       263.47458
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.50000 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 0.32844 0.32844 0.34312 1.00000
  Cl2 Cl 0.67156 0.67156 0.65688 1.00000
  Cl3 Cl 0.20344 0.20344 0.00000 1.00000
  Cl4 Cl 0.79656 0.79656 0.00000 1.00000
  Cl5 Cl 0.79656 0.20344 0.00000 1.00000
  Cl6 Cl 0.20344 0.79656 0.00000 1.00000
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