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CeThS2

Alexandria ALEX

Alex-ID: agm031306376 · Space group: C2/m (#12)

Basic Information

Formula
CeThS2
Alex-ID
agm031306376
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
277.69
ų
Cell a
9.0094
Å
Cell b
9.0094
Å
Cell c
8.0456
Å
α angle
76.96
°
β angle
76.96
°
γ angle
25.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeThS2
Ce
3.00 · 25.0%
Th
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-2.2814
eV/atom
Corrected total energy
-92.2101
eV
Raw total energy
-88.2294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
16.9967
Total magnetisation
-0.5622
μB

Additional Information

Prototype ID

ABC2_11079_spg12

Decomposition

CeThS2

Computed at

2024-11-03 03:35:19.548285

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: agm031306376).

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 agm031306376
data_agm031306376
_cell_length_a     9.00942
_cell_length_b     9.00942
_cell_length_c     8.04563
_cell_angle_alpha  76.95905
_cell_angle_beta   76.95905
_cell_angle_gamma  25.91849
_cell_volume       277.69082
_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 0.83291 0.83291 0.33427 1.00000
  Ce2 Ce 0.16709 0.16709 0.66573 1.00000
  Ce3 Ce 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.16636 0.16636 0.16738 1.00000
  Th3 Th 0.83364 0.83364 0.83262 1.00000
  S1 S 0.33349 0.33349 0.58176 1.00000
  S2 S 0.66677 0.66677 0.91433 1.00000
  S3 S 0.66651 0.66651 0.41824 1.00000
  S4 S 0.00097 0.00097 0.74773 1.00000
  S5 S 0.99903 0.99903 0.25227 1.00000
  S6 S 0.33323 0.33323 0.08567 1.00000
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