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La2Ce3ThS6

Alexandria ALEX

Alex-ID: agm041120940 · Space group: C2/m (#12)

Basic Information

Formula
La2Ce3ThS6
Alex-ID
agm041120940
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.45
ų
Cell a
9.1185
Å
Cell b
9.1185
Å
Cell c
8.1580
Å
α angle
76.93
°
β angle
103.07
°
γ angle
154.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ce3ThS6
La
2.00 · 16.7%
Ce
3.00 · 25.0%
Th
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0129
eV/atom
Formation energy
-2.3772
eV/atom
Corrected total energy
-88.3703
eV
Raw total energy
-84.3895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
18.1598
Total magnetisation
2.3270
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Ce3ThS4 LaS

Computed at

2025-03-07 20:04:37

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: agm041120940).

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 agm041120940
data_agm041120940
_cell_length_a     9.11854
_cell_length_b     9.11854
_cell_length_c     8.15799
_cell_angle_alpha  76.93295
_cell_angle_beta   103.06705
_cell_angle_gamma  154.26974
_cell_volume       286.45322
_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
  La1 La 0.16572 0.83428 0.83187 1.00000
  La2 La 0.83428 0.16572 0.16813 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.83294 0.16706 0.66487 1.00000
  Ce3 Ce 0.16706 0.83294 0.33513 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  S1 S 0.66561 0.33439 0.08884 1.00000
  S2 S 0.33333 0.66667 0.42190 1.00000
  S3 S 0.33439 0.66561 0.91116 1.00000
  S4 S 0.00236 0.99764 0.25198 1.00000
  S5 S 0.99764 0.00236 0.74802 1.00000
  S6 S 0.66667 0.33333 0.57810 1.00000
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