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Rb(Ni2S)2

Alexandria ALEX

Alex-ID: agm039184635 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Rb(Ni2S)2
Alex-ID
agm039184635
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
115.68
ų
Cell a
8.5911
Å
Cell b
8.5911
Å
Cell c
3.7063
Å
α angle
90.00
°
β angle
90.00
°
γ angle
154.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(Ni2S)2
Rb
1.00 · 14.3%
Ni
4.00 · 57.1%
S
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
-0.6336
eV/atom
Corrected total energy
-36.7931
eV
Raw total energy
-35.4662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
6.7558
Total magnetisation
1.6814
μB

Additional Information

Prototype ID

AB2C4_454_spg65

Decomposition

Rb2Ni3S4 Ni

Computed at

2025-05-22 11:40:18

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: agm039184635).

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 agm039184635
data_agm039184635
_cell_length_a     8.59113
_cell_length_b     8.59113
_cell_length_c     3.70628
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  154.98427
_cell_volume       115.67589
_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 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.19810 0.80190 0.00000 1.00000
  Ni2 Ni 0.30341 0.69659 0.50000 1.00000
  Ni3 Ni 0.80190 0.19810 0.00000 1.00000
  Ni4 Ni 0.69659 0.30341 0.50000 1.00000
  S1 S 0.37312 0.62688 0.00000 1.00000
  S2 S 0.62688 0.37312 0.00000 1.00000
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