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CsCe4Se5

Alexandria ALEX

Alex-ID: agm063131689 · Space group: R-3m (#166)

Basic Information

Formula
CsCe4Se5
Alex-ID
agm063131689
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
295.06
ų
Cell a
18.8496
Å
Cell b
18.8496
Å
Cell c
18.8496
Å
α angle
13.01
°
β angle
13.01
°
γ angle
13.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCe4Se5
Cs
1.00 · 10.0%
Ce
4.00 · 40.0%
Se
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-1.7458
eV/atom
Corrected total energy
-59.5030
eV
Raw total energy
-59.5030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.2431
Total magnetisation
4.0311
μB

Additional Information

Prototype ID

AB4C5_511_spg166

Decomposition

CsCeSe2 CeSe

Computed at

2025-01-16 06:22:28

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: agm063131689).

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 agm063131689
data_agm063131689
_cell_length_a     18.84963
_cell_length_b     18.84963
_cell_length_c     18.84963
_cell_angle_alpha  13.00653
_cell_angle_beta   13.00653
_cell_angle_gamma  13.00653
_cell_volume       295.05645
_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 0.50000 0.50000 1.00000
  Ce1 Ce 0.09051 0.09051 0.09051 1.00000
  Ce2 Ce 0.69642 0.69642 0.69642 1.00000
  Ce3 Ce 0.30358 0.30358 0.30358 1.00000
  Ce4 Ce 0.90949 0.90949 0.90949 1.00000
  Se1 Se 0.60637 0.60637 0.60637 1.00000
  Se2 Se 0.00000 0.00000 0.00000 1.00000
  Se3 Se 0.39363 0.39363 0.39363 1.00000
  Se4 Se 0.21348 0.21348 0.21348 1.00000
  Se5 Se 0.78652 0.78652 0.78652 1.00000
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