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Ce5DyS6

Alexandria ALEX

Alex-ID: agm006125083 · Space group: C2/m (#12)

Basic Information

Formula
Ce5DyS6
Alex-ID
agm006125083
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
271.37
ų
Cell a
6.9264
Å
Cell b
6.9269
Å
Cell c
6.9281
Å
α angle
60.01
°
β angle
80.39
°
γ angle
70.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5DyS6
S
6.00 · 50.0%
Ce
5.00 · 41.7%
Dy
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-2.3705
eV/atom
Corrected total energy
-87.4837
eV
Raw total energy
-83.5029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
23.3993
Total magnetisation
2.6312
μB

Additional Information

Prototype ID

AB5C6_185_spg12

Decomposition

Ce4DyS5 CeS

Computed at

2023-09-09 13:37:44.634030

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: agm006125083).

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 agm006125083
data_agm006125083
_cell_length_a     6.92637
_cell_length_b     6.92689
_cell_length_c     6.92815
_cell_angle_alpha  60.00601
_cell_angle_beta   80.39443
_cell_angle_gamma  70.50106
_cell_volume       271.37350
_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 0.75477 0.08156 0.32761 1.00000
  S2 S 0.24523 0.59083 0.32761 1.00000
  S3 S 0.24732 0.24487 0.00000 1.00000
  S4 S 0.75268 0.75513 1.00000 1.00000
  S5 S 0.75477 0.40917 0.67239 1.00000
  S6 S 0.24523 0.91844 0.67239 1.00000
  Ce1 Ce 0.50000 0.16811 0.66378 1.00000
  Ce2 Ce 0.00000 0.33365 0.33271 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
  Ce4 Ce 0.00000 0.66635 0.66729 1.00000
  Ce5 Ce 0.50000 0.83189 0.33622 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
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