Navigation

HEAS Data Platform · Materials Science Database

Rb3NiRh3Se8

Alexandria ALEX

Alex-ID: agm044507337 · Space group: R-3m (#166)

Basic Information

Formula
Rb3NiRh3Se8
Alex-ID
agm044507337
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
388.37
ų
Cell a
8.8428
Å
Cell b
8.8428
Å
Cell c
8.8428
Å
α angle
51.27
°
β angle
51.27
°
γ angle
51.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3NiRh3Se8
Rb
3.00 · 20.0%
Ni
1.00 · 6.7%
Rh
3.00 · 20.0%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0275
eV/atom
Formation energy
-0.6133
eV/atom
Corrected total energy
-67.8656
eV
Raw total energy
-67.8655
eV

Electronic Structure

Indirect band gap
0.3703
eV
Direct band gap
0.4236
eV
DOS at Fermi level
0.9894
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

RbSe Rb(RhSe2)4 Rb2Ni3Se4 RbRhSe2

Computed at

2025-02-05 17:23:22

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: agm044507337).

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 agm044507337
data_agm044507337
_cell_length_a     8.84277
_cell_length_b     8.84277
_cell_length_c     8.84277
_cell_angle_alpha  51.26873
_cell_angle_beta   51.26873
_cell_angle_gamma  51.26873
_cell_volume       388.36586
_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
  Rb2 Rb 0.50000 0.00000 0.00000 1.00000
  Rb3 Rb 0.00000 0.50000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.00000 0.50000 0.50000 1.00000
  Rh3 Rh 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.27947 0.27947 0.27947 1.00000
  Se2 Se 0.72053 0.72053 0.72053 1.00000
  Se3 Se 0.78432 0.78432 0.27566 1.00000
  Se4 Se 0.21568 0.21568 0.72434 1.00000
  Se5 Se 0.27566 0.78432 0.78432 1.00000
  Se6 Se 0.72434 0.21568 0.21568 1.00000
  Se7 Se 0.78432 0.27566 0.78432 1.00000
  Se8 Se 0.21568 0.72434 0.21568 1.00000
Get direct link