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La3Ce4ThS8

Alexandria ALEX

Alex-ID: agm044257548 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La3Ce4ThS8
Alex-ID
agm044257548
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
382.80
ų
Cell a
8.1511
Å
Cell b
8.1511
Å
Cell c
8.1511
Å
α angle
59.98
°
β angle
59.98
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Ce4ThS8
La
3.00 · 18.8%
Ce
4.00 · 25.0%
Th
1.00 · 6.3%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0108
eV/atom
Formation energy
-2.3923
eV/atom
Corrected total energy
-117.2369
eV
Raw total energy
-111.9292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
22.7956
Total magnetisation
2.5881
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Ce3ThS4 La3CeS4

Computed at

2024-08-25 00:10:31.252348

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: agm044257548).

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 agm044257548
data_agm044257548
_cell_length_a     8.15107
_cell_length_b     8.15107
_cell_length_c     8.15107
_cell_angle_alpha  59.98446
_cell_angle_beta   59.98446
_cell_angle_gamma  59.98446
_cell_volume       382.80311
_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 0.00000 0.50000 0.50000 1.00000
  La2 La 0.50000 0.00000 0.50000 1.00000
  La3 La 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Ce3 Ce 0.50000 0.00000 0.00000 1.00000
  Ce4 Ce 0.00000 0.50000 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  S1 S 0.25010 0.75536 0.25010 1.00000
  S2 S 0.75536 0.25010 0.25010 1.00000
  S3 S 0.24712 0.24712 0.24712 1.00000
  S4 S 0.25010 0.25010 0.75536 1.00000
  S5 S 0.74990 0.74990 0.24464 1.00000
  S6 S 0.75288 0.75288 0.75288 1.00000
  S7 S 0.24464 0.74990 0.74990 1.00000
  S8 S 0.74990 0.24464 0.74990 1.00000
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