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CeDy2(ThS2)3

Alexandria ALEX

Alex-ID: agm033190061 · Space group: C2/m (#12)

Basic Information

Formula
CeDy2(ThS2)3
Alex-ID
agm033190061
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
270.47
ų
Cell a
8.9434
Å
Cell b
8.9434
Å
Cell c
8.1354
Å
α angle
76.54
°
β angle
103.46
°
γ angle
154.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeDy2(ThS2)3
Ce
1.00 · 8.3%
Dy
2.00 · 16.7%
Th
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
-2.2469
eV/atom
Corrected total energy
-89.1355
eV
Raw total energy
-85.1547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0206
eV
DOS at Fermi level
10.5499
Total magnetisation
0.7998
μB

Additional Information

Prototype ID

AB2C3D6_521_spg12

Decomposition

Dy4ThS5 CeDy4S5 CeTh3S4

Computed at

2025-03-13 01:49:37

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: agm033190061).

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 agm033190061
data_agm033190061
_cell_length_a     8.94343
_cell_length_b     8.94343
_cell_length_c     8.13537
_cell_angle_alpha  76.54000
_cell_angle_beta   103.46000
_cell_angle_gamma  154.65843
_cell_volume       270.46950
_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
  Dy1 Dy 0.83338 0.16662 0.16592 1.00000
  Dy2 Dy 0.16662 0.83338 0.83408 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Th2 Th 0.16462 0.83538 0.33444 1.00000
  Th3 Th 0.83538 0.16462 0.66556 1.00000
  S1 S 0.33050 0.66950 0.92353 1.00000
  S2 S 0.66788 0.33212 0.59635 1.00000
  S3 S 0.66950 0.33050 0.07647 1.00000
  S4 S 0.00480 0.99520 0.75499 1.00000
  S5 S 0.99520 0.00480 0.24501 1.00000
  S6 S 0.33212 0.66788 0.40365 1.00000
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