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Ce3Dy2ThS6

Alexandria ALEX

Alex-ID: agm034947581 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Dy2ThS6
Alex-ID
agm034947581
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
269.54
ų
Cell a
8.9234
Å
Cell b
8.9234
Å
Cell c
8.0268
Å
α angle
77.08
°
β angle
102.92
°
γ angle
154.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Dy2ThS6
Ce
3.00 · 25.0%
Dy
2.00 · 16.7%
Th
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-2.3291
eV/atom
Corrected total energy
-87.1452
eV
Raw total energy
-83.1645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
17.1968
Total magnetisation
2.2440
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ce2DyS3 CeDy2S3 CeThS2

Computed at

2025-01-07 03:06:21

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: agm034947581).

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 agm034947581
data_agm034947581
_cell_length_a     8.92337
_cell_length_b     8.92337
_cell_length_c     8.02679
_cell_angle_alpha  77.08472
_cell_angle_beta   102.91528
_cell_angle_gamma  154.32564
_cell_volume       269.53922
_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 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.16483 0.83517 0.33370 1.00000
  Ce3 Ce 0.83517 0.16483 0.66630 1.00000
  Dy1 Dy 0.16711 0.83289 0.83356 1.00000
  Dy2 Dy 0.83289 0.16711 0.16644 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  S1 S 0.66848 0.33152 0.59338 1.00000
  S2 S 0.33063 0.66937 0.92258 1.00000
  S3 S 0.33152 0.66848 0.40662 1.00000
  S4 S 0.99578 0.00422 0.24536 1.00000
  S5 S 0.00422 0.99578 0.75464 1.00000
  S6 S 0.66937 0.33063 0.07742 1.00000
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