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Rb(NiSe)3

Alexandria ALEX

Alex-ID: agm005402341 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
Rb(NiSe)3
Alex-ID
agm005402341
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
294.11
ų
Cell a
6.6502
Å
Cell b
6.6502
Å
Cell c
6.6502
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(NiSe)3
Ni
6.00 · 42.9%
Se
6.00 · 42.9%
Rb
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0751
eV/atom
Formation energy
-0.4257
eV/atom
Corrected total energy
-63.5415
eV
Raw total energy
-63.5415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4197
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Ni3Se2 Rb2Ni3Se4

Computed at

2022-10-05 18:02:10

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: agm005402341).

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 agm005402341
data_agm005402341
_cell_length_a     6.65023
_cell_length_b     6.65023
_cell_length_c     6.65023
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       294.10949
_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 0.25000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.50000 0.25000 1.00000
  Ni3 Ni 0.50000 0.75000 0.00000 1.00000
  Ni4 Ni 0.75000 0.00000 0.50000 1.00000
  Ni5 Ni 0.00000 0.50000 0.75000 1.00000
  Ni6 Ni 0.50000 0.25000 0.00000 1.00000
  Se1 Se 0.00000 0.25000 0.50000 1.00000
  Se2 Se 0.00000 0.75000 0.50000 1.00000
  Se3 Se 0.50000 0.00000 0.75000 1.00000
  Se4 Se 0.75000 0.50000 0.00000 1.00000
  Se5 Se 0.50000 0.00000 0.25000 1.00000
  Se6 Se 0.25000 0.50000 0.00000 1.00000
  Rb1 Rb 0.50000 0.50000 0.50000 1.00000
  Rb2 Rb 0.00000 0.00000 0.00000 1.00000
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