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Rb(Ce2Se3)2

Alexandria ALEX

Alex-ID: agm003661810 · Space group: I-42m (#121)

Basic Information

Formula
Rb(Ce2Se3)2
Alex-ID
agm003661810
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
347.20
ų
Cell a
7.7749
Å
Cell b
7.7749
Å
Cell c
7.7749
Å
α angle
95.92
°
β angle
116.64
°
γ angle
116.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(Ce2Se3)2
Rb
1.00 · 9.1%
Ce
4.00 · 36.4%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3323
eV/atom
Formation energy
-1.4468
eV/atom
Corrected total energy
-61.5618
eV
Raw total energy
-61.5617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
21.5365
Total magnetisation
5.0115
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

RbCeSe2 Ce3Se4

Computed at

2022-04-08 13:15:06.356261

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: agm003661810).

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 agm003661810
data_agm003661810
_cell_length_a     7.77494
_cell_length_b     7.77494
_cell_length_c     7.77494
_cell_angle_alpha  95.92309
_cell_angle_beta   116.64129
_cell_angle_gamma  116.64129
_cell_volume       347.19735
_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 0.00000 1.00000
  Ce1 Ce 0.00000 0.21365 0.58826 1.00000
  Ce2 Ce 0.62539 0.41174 0.41174 1.00000
  Ce3 Ce 0.00000 0.58826 0.21365 1.00000
  Ce4 Ce 0.37461 0.78635 0.78635 1.00000
  Se1 Se 0.00000 0.84293 0.53771 1.00000
  Se2 Se 0.00000 0.53771 0.84293 1.00000
  Se3 Se 0.69478 0.15707 0.15707 1.00000
  Se4 Se 0.50000 0.00000 0.50000 1.00000
  Se5 Se 0.30522 0.46229 0.46229 1.00000
  Se6 Se 0.50000 0.50000 0.00000 1.00000
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