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CeSm3(ThS3)2

Alexandria ALEX

Alex-ID: agm035155993 · Space group: C2/m (#12)

Basic Information

Formula
CeSm3(ThS3)2
Alex-ID
agm035155993
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
276.22
ų
Cell a
9.0318
Å
Cell b
9.0318
Å
Cell c
8.0848
Å
α angle
76.14
°
β angle
103.86
°
γ angle
154.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSm3(ThS3)2
Ce
1.00 · 8.3%
Sm
3.00 · 25.0%
Th
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
-2.2873
eV/atom
Corrected total energy
-87.1620
eV
Raw total energy
-83.1812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
10.2394
Total magnetisation
0.8732
μB

Additional Information

Prototype ID

AB2C3D6_401_spg1

Decomposition

CeTh3S4 SmTh3S4 CeSm4S5

Computed at

2025-03-09 08:14:05

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: agm035155993).

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 agm035155993
data_agm035155993
_cell_length_a     9.03182
_cell_length_b     9.03182
_cell_length_c     8.08477
_cell_angle_alpha  76.14108
_cell_angle_beta   103.85892
_cell_angle_gamma  154.40070
_cell_volume       276.22487
_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
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.16674 0.83326 0.33389 1.00000
  Sm3 Sm 0.83326 0.16674 0.66611 1.00000
  Th1 Th 0.16703 0.83297 0.83419 1.00000
  Th2 Th 0.83297 0.16703 0.16581 1.00000
  S1 S 0.66726 0.33274 0.58090 1.00000
  S2 S 0.33501 0.66499 0.91323 1.00000
  S3 S 0.33274 0.66726 0.41910 1.00000
  S4 S 0.00070 0.99930 0.24851 1.00000
  S5 S 0.99930 0.00070 0.75149 1.00000
  S6 S 0.66499 0.33501 0.08677 1.00000
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