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LaTh3S4

Alexandria ALEX

Alex-ID: agm017753886 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LaTh3S4
Alex-ID
agm017753886
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
190.11
ų
Cell a
14.0505
Å
Cell b
14.0505
Å
Cell c
14.0505
Å
α angle
16.28
°
β angle
16.28
°
γ angle
16.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTh3S4
La
1.00 · 12.5%
Th
3.00 · 37.5%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2584
eV/atom
Corrected total energy
-61.7713
eV
Raw total energy
-59.1175
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3638
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_561_spg166

Decomposition

LaTh3S4

Computed at

2024-11-12 12:00:07.196287

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: agm017753886).

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 agm017753886
data_agm017753886
_cell_length_a     14.05051
_cell_length_b     14.05051
_cell_length_c     14.05051
_cell_angle_alpha  16.28264
_cell_angle_beta   16.28264
_cell_angle_gamma  16.28264
_cell_volume       190.10826
_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 0.00000 0.00000 1.00000
  Th1 Th 0.75095 0.75095 0.75095 1.00000
  Th2 Th 0.50000 0.50000 0.50000 1.00000
  Th3 Th 0.24905 0.24905 0.24905 1.00000
  S1 S 0.62354 0.62354 0.62354 1.00000
  S2 S 0.87435 0.87435 0.87435 1.00000
  S3 S 0.37646 0.37646 0.37646 1.00000
  S4 S 0.12565 0.12565 0.12565 1.00000
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