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RbNiCl

Alexandria ALEX

Alex-ID: agm003058905 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
RbNiCl
Alex-ID
agm003058905
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
153.72
ų
Cell a
15.3543
Å
Cell b
6.4688
Å
Cell c
6.4688
Å
α angle
148.64
°
β angle
148.76
°
γ angle
31.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNiCl
Ni
2.00 · 33.3%
Rb
2.00 · 33.3%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.7757
eV/atom
Formation energy
-0.7174
eV/atom
Corrected total energy
-20.3151
eV
Raw total energy
-20.3151
eV

Electronic Structure

Indirect band gap
0.4586
eV
Direct band gap
0.5445
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1075_spg12

Decomposition

Ni RbCl

Computed at

2015-05-10 14:41:21

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: agm003058905).

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 agm003058905
data_agm003058905
_cell_length_a     15.35427
_cell_length_b     6.46882
_cell_length_c     6.46882
_cell_angle_alpha  148.63502
_cell_angle_beta   148.76409
_cell_angle_gamma  31.23591
_cell_volume       153.71567
_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 0.60326 0.60469 0.39531 1.00000
  Ni2 Ni 0.39674 0.39531 0.60469 1.00000
  Rb1 Rb 0.20976 0.88798 0.11202 1.00000
  Rb2 Rb 0.79024 0.11202 0.88798 1.00000
  Cl1 Cl 0.79842 0.83335 0.16665 1.00000
  Cl2 Cl 0.20158 0.16665 0.83335 1.00000
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