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La8SeS6

Alexandria ALEX

Alex-ID: agm006018045 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
La8SeS6
Alex-ID
agm006018045
Elements
3
Sites
15
Space group
P-3 (#147)
Crystal system
trigonal
Volume
419.30
ų
Cell a
4.2882
Å
Cell b
10.6257
Å
Cell c
10.6257
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8SeS6
La
8.00 · 53.3%
Se
1.00 · 6.7%
S
6.00 · 40.0%

Energy & Stability

Energy above hull
0.2991
eV/atom
Formation energy
-1.9733
eV/atom
Corrected total energy
-97.2739
eV
Raw total energy
-93.2931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
11.3303
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

AB6C8_9_spg147

Decomposition

La5SeS4 La LaS

Computed at

2023-08-31 15:33:47.086069

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: agm006018045).

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 agm006018045
data_agm006018045
_cell_length_a     4.28820
_cell_length_b     10.62572
_cell_length_c     10.62572
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       419.29792
_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 0.74136 0.96463 0.30051 1.00000
  La2 La 0.74136 0.69949 0.66411 1.00000
  La3 La 0.74136 0.33589 0.03537 1.00000
  La4 La 0.25864 0.03537 0.69949 1.00000
  La5 La 0.25864 0.30051 0.33589 1.00000
  La6 La 0.25864 0.66411 0.96463 1.00000
  La7 La 0.74760 0.33333 0.66667 1.00000
  La8 La 0.25240 0.66667 0.33333 1.00000
  Se1 Se 0.50000 0.00000 0.00000 1.00000
  S1 S 0.75380 0.65149 0.13361 1.00000
  S2 S 0.75380 0.86639 0.51789 1.00000
  S3 S 0.75380 0.48211 0.34851 1.00000
  S4 S 0.24620 0.34851 0.86639 1.00000
  S5 S 0.24620 0.13361 0.48211 1.00000
  S6 S 0.24620 0.51789 0.65149 1.00000
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