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Cs3Ce3DyS8

Alexandria ALEX

Alex-ID: agm045894289 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Ce3DyS8
Alex-ID
agm045894289
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
490.84
ų
Cell a
8.3418
Å
Cell b
8.3418
Å
Cell c
9.5007
Å
α angle
63.60
°
β angle
116.40
°
γ angle
120.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Ce3DyS8
Cs
3.00 · 20.0%
Ce
3.00 · 20.0%
Dy
1.00 · 6.7%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-2.1763
eV/atom
Corrected total energy
-90.6394
eV
Raw total energy
-85.3317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
12.5079
Total magnetisation
2.0150
μB

Additional Information

Prototype ID

AB3C3D8_88_spg12

Decomposition

CsDyS2 Cs2(CeS2)3

Computed at

2025-02-03 07:55:45

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: agm045894289).

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 agm045894289
data_agm045894289
_cell_length_a     8.34182
_cell_length_b     8.34182
_cell_length_c     9.50073
_cell_angle_alpha  63.60143
_cell_angle_beta   116.39857
_cell_angle_gamma  120.12072
_cell_volume       490.83900
_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 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.00000 0.50000 0.00000 1.00000
  Cs3 Cs 0.50000 0.00000 0.00000 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.50000 0.50000 1.00000
  Ce3 Ce 0.50000 0.00000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  S1 S 0.27514 0.72486 0.31900 1.00000
  S2 S 0.72486 0.27514 0.68100 1.00000
  S3 S 0.77356 0.22644 0.32062 1.00000
  S4 S 0.22644 0.77356 0.67938 1.00000
  S5 S 0.27488 0.22981 0.32291 1.00000
  S6 S 0.72512 0.77019 0.67709 1.00000
  S7 S 0.77019 0.72512 0.32291 1.00000
  S8 S 0.22981 0.27488 0.67709 1.00000
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