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La3Th2S5

Alexandria ALEX

Alex-ID: agm045372886 · Space group: R-3m (#166)

Basic Information

Formula
La3Th2S5
Alex-ID
agm045372886
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
244.68
ų
Cell a
17.1797
Å
Cell b
17.1797
Å
Cell c
17.1797
Å
α angle
13.62
°
β angle
13.62
°
γ angle
13.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Th2S5
La
3.00 · 30.0%
Th
2.00 · 20.0%
S
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3740
eV/atom
Corrected total energy
-74.0045
eV
Raw total energy
-70.6872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9902
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_434_spg12

Decomposition

La3Th2S5

Computed at

2025-03-02 05:24:28

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: agm045372886).

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 agm045372886
data_agm045372886
_cell_length_a     17.17972
_cell_length_b     17.17972
_cell_length_c     17.17972
_cell_angle_alpha  13.62104
_cell_angle_beta   13.62104
_cell_angle_gamma  13.62104
_cell_volume       244.67964
_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 0.50000 0.50000 0.50000 1.00000
  La2 La 0.70093 0.70093 0.70093 1.00000
  La3 La 0.29907 0.29907 0.29907 1.00000
  Th1 Th 0.10017 0.10017 0.10017 1.00000
  Th2 Th 0.89983 0.89983 0.89983 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.20066 0.20066 0.20066 1.00000
  S3 S 0.79934 0.79934 0.79934 1.00000
  S4 S 0.40126 0.40126 0.40126 1.00000
  S5 S 0.59874 0.59874 0.59874 1.00000
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