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Rb3Ce3TmSe8

Alexandria ALEX

Alex-ID: agm044648133 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb3Ce3TmSe8
Alex-ID
agm044648133
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
515.93
ų
Cell a
8.5906
Å
Cell b
8.5906
Å
Cell c
9.5197
Å
α angle
62.77
°
β angle
117.23
°
γ angle
120.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Ce3TmSe8
Rb
3.00 · 20.0%
Ce
3.00 · 20.0%
Tm
1.00 · 6.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-1.6984
eV/atom
Corrected total energy
-78.5771
eV
Raw total energy
-78.5771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
12.2918
Total magnetisation
2.0114
μB

Additional Information

Prototype ID

AB3C3D8_88_spg12

Decomposition

Rb2(CeSe2)3 RbTmSe2

Computed at

2025-04-01 19:53:58

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: agm044648133).

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 agm044648133
data_agm044648133
_cell_length_a     8.59061
_cell_length_b     8.59061
_cell_length_c     9.51975
_cell_angle_alpha  62.77124
_cell_angle_beta   117.22876
_cell_angle_gamma  120.15188
_cell_volume       515.93444
_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
  Rb2 Rb 0.00000 0.50000 0.00000 1.00000
  Rb3 Rb 0.50000 0.00000 0.00000 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.50000 0.50000 1.00000
  Ce3 Ce 0.50000 0.00000 0.50000 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.76782 0.23218 0.30504 1.00000
  Se2 Se 0.23218 0.76782 0.69496 1.00000
  Se3 Se 0.27171 0.72829 0.30458 1.00000
  Se4 Se 0.72829 0.27171 0.69542 1.00000
  Se5 Se 0.76190 0.72728 0.30888 1.00000
  Se6 Se 0.23810 0.27272 0.69112 1.00000
  Se7 Se 0.27272 0.23810 0.30888 1.00000
  Se8 Se 0.72728 0.76190 0.69112 1.00000
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