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HEAS Data Platform · Materials Science Database

Ce8SiS7

Alexandria ALEX

Alex-ID: agm044632840 · Space group: Fm-3m (#225)

Basic Information

Formula
Ce8SiS7
Alex-ID
agm044632840
Elements
3
Sites
16
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
373.16
ų
Cell a
8.0811
Å
Cell b
8.0811
Å
Cell c
8.0811
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8SiS7
Ce
8.00 · 50.0%
Si
1.00 · 6.3%
S
7.00 · 43.8%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-2.1570
eV/atom
Corrected total energy
-116.2982
eV
Raw total energy
-111.6540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.7524
Total magnetisation
3.4634
μB

Additional Information

Prototype ID

AB7C8_4_spg225

Decomposition

CeSi CeS

Computed at

2025-01-21 23:07:15

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: agm044632840).

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 agm044632840
data_agm044632840
_cell_length_a     8.08110
_cell_length_b     8.08110
_cell_length_c     8.08110
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       373.16156
_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 0.74808 0.74808 0.25192 1.00000
  Ce2 Ce 0.25192 0.74808 0.25192 1.00000
  Ce3 Ce 0.25000 0.25000 0.25000 1.00000
  Ce4 Ce 0.25192 0.74808 0.74808 1.00000
  Ce5 Ce 0.74808 0.25192 0.25192 1.00000
  Ce6 Ce 0.75000 0.75000 0.75000 1.00000
  Ce7 Ce 0.74808 0.25192 0.74808 1.00000
  Ce8 Ce 0.25192 0.25192 0.74808 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  S1 S 0.50000 0.50000 0.50000 1.00000
  S2 S 0.00000 0.50000 0.50000 1.00000
  S3 S 0.00000 0.50000 0.00000 1.00000
  S4 S 0.50000 0.50000 0.00000 1.00000
  S5 S 0.50000 0.00000 0.50000 1.00000
  S6 S 0.00000 0.00000 0.50000 1.00000
  S7 S 0.50000 0.00000 0.00000 1.00000
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