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La5SeS4

Alexandria ALEX

Alex-ID: agm059081002 · Space group: C2/m (#12)

Basic Information

Formula
La5SeS4
Alex-ID
agm059081002
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
259.78
ų
Cell a
7.2638
Å
Cell b
7.2638
Å
Cell c
10.2824
Å
α angle
61.78
°
β angle
118.22
°
γ angle
146.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5SeS4
La
5.00 · 50.0%
Se
1.00 · 10.0%
S
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-2.4000
eV/atom
Corrected total energy
-68.6381
eV
Raw total energy
-65.9842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9078
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_32_spg8

Decomposition

La5SeS4

Computed at

2025-02-03 06:39:16

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: agm059081002).

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 agm059081002
data_agm059081002
_cell_length_a     7.26377
_cell_length_b     7.26377
_cell_length_c     10.28240
_cell_angle_alpha  61.78305
_cell_angle_beta   118.21695
_cell_angle_gamma  146.59148
_cell_volume       259.78303
_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 0.79647 0.20353 0.19308 1.00000
  La2 La 0.20353 0.79647 0.80692 1.00000
  La3 La 0.60510 0.39490 0.39572 1.00000
  La4 La 0.00000 0.00000 0.00000 1.00000
  La5 La 0.39490 0.60510 0.60428 1.00000
  Se1 Se 0.00000 0.00000 0.50000 1.00000
  S1 S 0.40223 0.59777 0.10206 1.00000
  S2 S 0.79803 0.20197 0.70261 1.00000
  S3 S 0.20197 0.79803 0.29739 1.00000
  S4 S 0.59777 0.40223 0.89794 1.00000
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