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Ce3Dy4YS8

Alexandria ALEX

Alex-ID: agm078178368 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ce3Dy4YS8
Alex-ID
agm078178368
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
348.77
ų
Cell a
7.9158
Å
Cell b
7.9158
Å
Cell c
7.9158
Å
α angle
59.75
°
β angle
59.75
°
γ angle
59.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Dy4YS8
Ce
3.00 · 18.8%
Dy
4.00 · 25.0%
Y
1.00 · 6.3%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-2.3529
eV/atom
Corrected total energy
-113.3450
eV
Raw total energy
-108.0374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
17.5970
Total magnetisation
1.8071
μB

Additional Information

Prototype ID

AB3C4D8_146_spg166

Decomposition

Ce2YS3 CeY2S3 CeDy2S3

Computed at

2025-01-10 08:39:49

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: agm078178368).

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 agm078178368
data_agm078178368
_cell_length_a     7.91580
_cell_length_b     7.91580
_cell_length_c     7.91580
_cell_angle_alpha  59.75485
_cell_angle_beta   59.75485
_cell_angle_gamma  59.75485
_cell_volume       348.77442
_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 0.00000 0.50000 0.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.00000 1.00000
  Ce3 Ce 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.50000 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.00000 1.00000
  Dy4 Dy 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  S1 S 0.74966 0.25749 0.74966 1.00000
  S2 S 0.25034 0.74251 0.25034 1.00000
  S3 S 0.25749 0.74966 0.74966 1.00000
  S4 S 0.74251 0.25034 0.25034 1.00000
  S5 S 0.74966 0.74966 0.25749 1.00000
  S6 S 0.25034 0.25034 0.74251 1.00000
  S7 S 0.25378 0.25378 0.25378 1.00000
  S8 S 0.74622 0.74622 0.74622 1.00000
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