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RbNi5Se8

Alexandria ALEX

Alex-ID: agm006114943 · Space group: C2/m (#12)

Basic Information

Formula
RbNi5Se8
Alex-ID
agm006114943
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
278.24
ų
Cell a
3.6335
Å
Cell b
8.6216
Å
Cell c
9.4601
Å
α angle
106.60
°
β angle
101.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNi5Se8
Rb
1.00 · 7.1%
Ni
5.00 · 35.7%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0392
eV/atom
Formation energy
-0.3546
eV/atom
Corrected total energy
-62.7762
eV
Raw total energy
-62.7762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0210
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_116_spg12

Decomposition

Rb2Se3 Rb2Ni3Se4 Ni3Se4

Computed at

2023-08-11 05:46:19.486093

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: agm006114943).

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 agm006114943
data_agm006114943
_cell_length_a     3.63353
_cell_length_b     8.62158
_cell_length_c     9.46006
_cell_angle_alpha  106.60163
_cell_angle_beta   101.07219
_cell_angle_gamma  90.00000
_cell_volume       278.23797
_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 0.50003 0.50005 0.00006 1.00000
  Ni1 Ni 0.29578 0.67657 0.59156 1.00000
  Ni2 Ni 0.70420 0.32341 0.40840 1.00000
  Ni3 Ni 0.33682 0.99951 0.67365 1.00000
  Ni4 Ni 0.66319 0.00049 0.32637 1.00000
  Ni5 Ni 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.24352 0.15727 0.48705 1.00000
  Se2 Se 0.75648 0.84270 0.51296 1.00000
  Se3 Se 0.17442 0.47854 0.34884 1.00000
  Se4 Se 0.82556 0.52143 0.65111 1.00000
  Se5 Se 0.09001 0.85294 0.18002 1.00000
  Se6 Se 0.91000 0.14709 0.81999 1.00000
  Se7 Se 0.42938 0.83702 0.85877 1.00000
  Se8 Se 0.57061 0.16300 0.14122 1.00000
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