Navigation

HEAS Data Platform · Materials Science Database

RbCe2NiS5

Alexandria ALEX

Alex-ID: agm005178333 · Space group: Immm (#71)

Basic Information

Formula
RbCe2NiS5
Alex-ID
agm005178333
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
209.90
ų
Cell a
4.4423
Å
Cell b
7.0274
Å
Cell c
7.9049
Å
α angle
116.39
°
β angle
106.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCe2NiS5
Rb
1.00 · 11.1%
Ce
2.00 · 22.2%
Ni
1.00 · 11.1%
S
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0495
eV/atom
Formation energy
-1.8170
eV/atom
Corrected total energy
-55.6093
eV
Raw total energy
-52.2919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
6.6818
Total magnetisation
0.0602
μB

Additional Information

Prototype ID

ABC2D5_40_spg71

Decomposition

Rb(CeS2)3 RbCeNiS3 NiS

Computed at

2023-01-19 13:53:37.058819

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: agm005178333).

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 agm005178333
data_agm005178333
_cell_length_a     4.44227
_cell_length_b     7.02738
_cell_length_c     7.90493
_cell_angle_alpha  116.39090
_cell_angle_beta   106.31877
_cell_angle_gamma  90.00000
_cell_volume       209.89815
_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 0.50000 0.00000 1.00000
  Ce1 Ce 0.19925 0.19925 0.39850 1.00000
  Ce2 Ce 0.80075 0.80075 0.60150 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  S1 S 0.64652 0.91117 0.29304 1.00000
  S2 S 0.35348 0.08883 0.70696 1.00000
  S3 S 0.35348 0.61813 0.70696 1.00000
  S4 S 0.64652 0.38187 0.29304 1.00000
  S5 S 0.00000 0.00000 0.00000 1.00000
Get direct link