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Ce3Si2Se8I

Alexandria ALEX

Alex-ID: agm010601362 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Ce3Si2Se8I
Alex-ID
agm010601362
Elements
4
Sites
28
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
780.36
ų
Cell a
9.2975
Å
Cell b
9.2975
Å
Cell c
11.5150
Å
α angle
83.31
°
β angle
83.31
°
γ angle
52.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Si2Se8I
Ce
6.00 · 21.4%
Si
4.00 · 14.3%
Se
16.00 · 57.1%
I
2.00 · 7.1%

Energy & Stability

Energy above hull
0.0192
eV/atom
Formation energy
-1.1862
eV/atom
Corrected total energy
-149.4575
eV
Raw total energy
-149.4575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
47.2458
Total magnetisation
6.0010
μB

Additional Information

Prototype ID

AB2C3D8_11_spg15

Decomposition

Ce3Se5 CeI3 SiSe2 Si

Computed at

2024-07-20 00:51:16.847588

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: agm010601362).

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 agm010601362
data_agm010601362
_cell_length_a     9.29749
_cell_length_b     9.29749
_cell_length_c     11.51502
_cell_angle_alpha  83.31330
_cell_angle_beta   83.31330
_cell_angle_gamma  52.24617
_cell_volume       780.36229
_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
  Ce1 Ce 0.32897 0.07665 0.81624 1.00000
  Ce2 Ce 0.92335 0.67103 0.68376 1.00000
  Ce3 Ce 0.67103 0.92335 0.18376 1.00000
  Ce4 Ce 0.07665 0.32897 0.31624 1.00000
  Ce5 Ce 0.60593 0.39407 0.75000 1.00000
  Ce6 Ce 0.39407 0.60593 0.25000 1.00000
  Si1 Si 0.62621 0.69639 0.46922 1.00000
  Si2 Si 0.30361 0.37379 0.03078 1.00000
  Si3 Si 0.37379 0.30361 0.53078 1.00000
  Si4 Si 0.69639 0.62621 0.96922 1.00000
  Se1 Se 0.39024 0.89740 0.35228 1.00000
  Se2 Se 0.10260 0.60976 0.14772 1.00000
  Se3 Se 0.60976 0.10260 0.64772 1.00000
  Se4 Se 0.89740 0.39024 0.85228 1.00000
  Se5 Se 0.72649 0.40678 0.45017 1.00000
  Se6 Se 0.59322 0.27352 0.04983 1.00000
  Se7 Se 0.27352 0.59322 0.54983 1.00000
  Se8 Se 0.40678 0.72649 0.95017 1.00000
  Se9 Se 0.54847 0.74518 0.66426 1.00000
  Se10 Se 0.25482 0.45153 0.83574 1.00000
  Se11 Se 0.45153 0.25482 0.33574 1.00000
  Se12 Se 0.74518 0.54847 0.16426 1.00000
  Se13 Se 0.85690 0.71941 0.41437 1.00000
  Se14 Se 0.28059 0.14310 0.08563 1.00000
  Se15 Se 0.14310 0.28059 0.58563 1.00000
  Se16 Se 0.71941 0.85690 0.91437 1.00000
  I1 I 0.99157 0.00843 0.25000 1.00000
  I2 I 0.00843 0.99157 0.75000 1.00000
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