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La4Se4S

Alexandria ALEX

Alex-ID: agm003597271 · Space group: I-42m (#121)

Alexandria Database API

Basic Information

Formula
La4Se4S
Alex-ID
agm003597271
Elements
3
Sites
9
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
323.91
ų
Cell a
7.1164
Å
Cell b
7.1164
Å
Cell c
8.1382
Å
α angle
115.93
°
β angle
115.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Se4S
La
4.00 · 44.4%
Se
4.00 · 44.4%
S
1.00 · 11.1%

Energy & Stability

Energy above hull
0.3029
eV/atom
Formation energy
-1.8362
eV/atom
Corrected total energy
-54.3251
eV
Raw total energy
-53.6616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0267
eV
DOS at Fermi level
4.0248
Total magnetisation
1.4979
μB

Additional Information

Prototype ID

AB4C4_0_spg121

Decomposition

La2Se3 La5Se4S La5SeS4

Computed at

2022-04-06 01:26:18.284987

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: agm003597271).

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 agm003597271
data_agm003597271
_cell_length_a     7.11638
_cell_length_b     7.11638
_cell_length_c     8.13824
_cell_angle_alpha  115.92654
_cell_angle_beta   115.92654
_cell_angle_gamma  90.00000
_cell_volume       323.91477
_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 0.65013 0.65013 0.74177 1.00000
  La2 La 0.34987 0.90836 0.25823 1.00000
  La3 La 0.09164 0.09164 0.74177 1.00000
  La4 La 0.90836 0.34987 0.25823 1.00000
  Se1 Se 0.50000 0.00000 0.00000 1.00000
  Se2 Se 0.00000 0.50000 0.00000 1.00000
  Se3 Se 0.28721 0.28721 0.57441 1.00000
  Se4 Se 0.71279 0.71279 0.42559 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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