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RbNi2Cl3

Alexandria ALEX

Alex-ID: agm002205232 · Space group: P2_1/m (#11)

Basic Information

Formula
RbNi2Cl3
Alex-ID
agm002205232
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
300.39
ų
Cell a
5.0381
Å
Cell b
8.0790
Å
Cell c
7.6379
Å
α angle
104.93
°
β angle
89.99
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNi2Cl3
Ni
4.00 · 33.3%
Rb
2.00 · 16.7%
Cl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2343
eV/atom
Formation energy
-1.0267
eV/atom
Corrected total energy
-44.9141
eV
Raw total energy
-44.9141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1288
eV
DOS at Fermi level
5.3580
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C3_596_spg63

Decomposition

RbNiCl3 Ni

Computed at

2023-03-28 11:24:39.727142

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: agm002205232).

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 agm002205232
data_agm002205232
_cell_length_a     5.03807
_cell_length_b     8.07903
_cell_length_c     7.63789
_cell_angle_alpha  104.93021
_cell_angle_beta   89.98666
_cell_angle_gamma  89.97867
_cell_volume       300.38725
_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 0.98004 0.82809 0.83368 1.00000
  Ni2 Ni 0.51888 0.82743 0.83365 1.00000
  Ni3 Ni 0.48086 0.17222 0.16621 1.00000
  Ni4 Ni 0.01969 0.17217 0.16638 1.00000
  Rb1 Rb 0.74996 0.70299 0.30130 1.00000
  Rb2 Rb 0.25014 0.29703 0.69871 1.00000
  Cl1 Cl 0.75025 0.58213 0.81977 1.00000
  Cl2 Cl 0.75037 0.10439 0.90397 1.00000
  Cl3 Cl 0.25006 0.41786 0.18031 1.00000
  Cl4 Cl 0.75001 0.15040 0.40072 1.00000
  Cl5 Cl 0.24984 0.89564 0.09603 1.00000
  Cl6 Cl 0.24994 0.84965 0.59928 1.00000
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