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Ce6S5Cl

Alexandria ALEX

Alex-ID: agm006124665 · Space group: C2/m (#12)

Basic Information

Formula
Ce6S5Cl
Alex-ID
agm006124665
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
275.25
ų
Cell a
6.9611
Å
Cell b
6.9611
Å
Cell c
6.9549
Å
α angle
99.60
°
β angle
99.60
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6S5Cl
S
5.00 · 41.7%
Ce
6.00 · 50.0%
Cl
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
-2.2730
eV/atom
Corrected total energy
-84.7703
eV
Raw total energy
-81.4529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
28.1846
Total magnetisation
3.1304
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

Ce2SCl2 Ce CeS

Computed at

2023-09-09 08:09:57.027868

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: agm006124665).

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 agm006124665
data_agm006124665
_cell_length_a     6.96109
_cell_length_b     6.96109
_cell_length_c     6.95487
_cell_angle_alpha  99.59564
_cell_angle_beta   99.59565
_cell_angle_gamma  119.97275
_cell_volume       275.25201
_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
  S1 S 0.83487 0.16513 0.50000 1.00000
  S2 S 0.66685 0.33315 0.00000 1.00000
  S3 S 0.50000 0.50000 0.50000 1.00000
  S4 S 0.33315 0.66685 0.00000 1.00000
  S5 S 0.16513 0.83487 0.50000 1.00000
  Ce1 Ce 0.42487 0.08483 0.25424 1.00000
  Ce2 Ce 0.91517 0.57513 0.74576 1.00000
  Ce3 Ce 0.25549 0.25549 0.74615 1.00000
  Ce4 Ce 0.74451 0.74451 0.25385 1.00000
  Ce5 Ce 0.08483 0.42487 0.25424 1.00000
  Ce6 Ce 0.57513 0.91517 0.74576 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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