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Ce3Dy(ThS3)2

Alexandria ALEX

Alex-ID: agm034951267 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Dy(ThS3)2
Alex-ID
agm034951267
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
274.01
ų
Cell a
8.9619
Å
Cell b
8.9619
Å
Cell c
8.0657
Å
α angle
77.30
°
β angle
102.70
°
γ angle
154.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Dy(ThS3)2
Ce
3.00 · 25.0%
Dy
1.00 · 8.3%
Th
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0102
eV/atom
Formation energy
-2.3019
eV/atom
Corrected total energy
-89.6374
eV
Raw total energy
-85.6566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
16.9888
Total magnetisation
2.1021
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ce2DyS3 CeDy2S3 CeThS2

Computed at

2024-12-06 08:50:48

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: agm034951267).

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 agm034951267
data_agm034951267
_cell_length_a     8.96193
_cell_length_b     8.96193
_cell_length_c     8.06574
_cell_angle_alpha  77.29518
_cell_angle_beta   102.70482
_cell_angle_gamma  154.26711
_cell_volume       274.01333
_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 0.50000 1.00000
  Ce2 Ce 0.16800 0.83200 0.83372 1.00000
  Ce3 Ce 0.83200 0.16800 0.16628 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.16677 0.83323 0.33444 1.00000
  Th2 Th 0.83323 0.16677 0.66556 1.00000
  S1 S 0.66295 0.33705 0.08007 1.00000
  S2 S 0.33411 0.66589 0.41433 1.00000
  S3 S 0.33705 0.66295 0.91993 1.00000
  S4 S 0.00108 0.99892 0.75914 1.00000
  S5 S 0.99892 0.00108 0.24086 1.00000
  S6 S 0.66589 0.33411 0.58567 1.00000
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