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Cs5Ce3Se8

Alexandria ALEX

Alex-ID: agm009355247 · Space group: R-3m (#166)

Basic Information

Formula
Cs5Ce3Se8
Alex-ID
agm009355247
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
600.71
ų
Cell a
9.8089
Å
Cell b
9.8089
Å
Cell c
9.8089
Å
α angle
55.70
°
β angle
55.70
°
γ angle
55.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5Ce3Se8
Cs
5.00 · 31.3%
Ce
3.00 · 18.8%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
-1.4908
eV/atom
Corrected total energy
-73.8614
eV
Raw total energy
-73.8614
eV

Electronic Structure

Indirect band gap
0.0101
eV
Direct band gap
0.0101
eV
DOS at Fermi level
12.3233
Total magnetisation
1.1074
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

Cs2CeSe3 CsCeSe2

Computed at

2024-04-24 00:01:00.271281

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: agm009355247).

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 agm009355247
data_agm009355247
_cell_length_a     9.80891
_cell_length_b     9.80891
_cell_length_c     9.80891
_cell_angle_alpha  55.69603
_cell_angle_beta   55.69603
_cell_angle_gamma  55.69603
_cell_volume       600.70953
_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
  Cs1 Cs 0.50000 0.00000 0.50000 1.00000
  Cs2 Cs 0.00000 0.50000 0.50000 1.00000
  Cs3 Cs 0.00000 0.00000 0.00000 1.00000
  Cs4 Cs 0.50000 0.50000 0.00000 1.00000
  Cs5 Cs 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.50000 0.00000 0.00000 1.00000
  Ce3 Ce 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.81681 0.24880 0.24880 1.00000
  Se2 Se 0.24880 0.81681 0.24880 1.00000
  Se3 Se 0.24880 0.24880 0.81681 1.00000
  Se4 Se 0.77091 0.77091 0.77091 1.00000
  Se5 Se 0.18319 0.75120 0.75120 1.00000
  Se6 Se 0.75120 0.18319 0.75120 1.00000
  Se7 Se 0.75120 0.75120 0.18319 1.00000
  Se8 Se 0.22909 0.22909 0.22909 1.00000
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