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La6AsSe3S2

Alexandria ALEX

Alex-ID: agm044464512 · Space group: C2/m (#12)

Basic Information

Formula
La6AsSe3S2
Alex-ID
agm044464512
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
331.90
ų
Cell a
7.3821
Å
Cell b
7.3821
Å
Cell c
7.4508
Å
α angle
80.51
°
β angle
80.51
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6AsSe3S2
La
6.00 · 50.0%
As
1.00 · 8.3%
Se
3.00 · 25.0%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-2.1119
eV/atom
Corrected total energy
-78.2839
eV
Raw total energy
-76.9570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1887
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

La5SeS4 La4AsSe3 La3AsSe2

Computed at

2024-08-25 00:11:00.367558

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: agm044464512).

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 agm044464512
data_agm044464512
_cell_length_a     7.38206
_cell_length_b     7.38206
_cell_length_c     7.45081
_cell_angle_alpha  80.50665
_cell_angle_beta   80.50665
_cell_angle_gamma  120.01176
_cell_volume       331.90470
_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 0.58405 0.92116 0.73613 1.00000
  La2 La 0.74107 0.74107 0.26441 1.00000
  La3 La 0.41595 0.07884 0.26387 1.00000
  La4 La 0.92116 0.58405 0.73613 1.00000
  La5 La 0.25893 0.25893 0.73559 1.00000
  La6 La 0.07884 0.41595 0.26387 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.83498 0.16502 0.00000 1.00000
  Se2 Se 0.16502 0.83498 0.00000 1.00000
  Se3 Se 0.50000 0.50000 0.00000 1.00000
  S1 S 0.66697 0.33303 0.50000 1.00000
  S2 S 0.33303 0.66697 0.50000 1.00000
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