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La6SeS2Cl3

Alexandria ALEX

Alex-ID: agm004635694 · Space group: C2/m (#12)

Basic Information

Formula
La6SeS2Cl3
Alex-ID
agm004635694
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
310.82
ų
Cell a
7.2650
Å
Cell b
7.2650
Å
Cell c
7.1619
Å
α angle
99.64
°
β angle
99.64
°
γ angle
119.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6SeS2Cl3
La
6.00 · 50.0%
Se
1.00 · 8.3%
S
2.00 · 16.7%
Cl
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0428
eV/atom
Formation energy
-2.1023
eV/atom
Corrected total energy
-70.2994
eV
Raw total energy
-68.9724
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3737
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

La5Se4S La5SeS4 La2SCl2 La

Computed at

2022-06-29 21:41:26.298383

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: agm004635694).

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 agm004635694
data_agm004635694
_cell_length_a     7.26496
_cell_length_b     7.26496
_cell_length_c     7.16191
_cell_angle_alpha  99.64207
_cell_angle_beta   99.64207
_cell_angle_gamma  119.35176
_cell_volume       310.81947
_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 0.91866 0.57327 0.75955 1.00000
  La2 La 0.72891 0.72891 0.23135 1.00000
  La3 La 0.08134 0.42673 0.24045 1.00000
  La4 La 0.57327 0.91866 0.75955 1.00000
  La5 La 0.27109 0.27109 0.76865 1.00000
  La6 La 0.42673 0.08134 0.24045 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  S1 S 0.33089 0.66911 0.00000 1.00000
  S2 S 0.66911 0.33089 0.00000 1.00000
  Cl1 Cl 0.15787 0.84213 0.50000 1.00000
  Cl2 Cl 0.84213 0.15787 0.50000 1.00000
  Cl3 Cl 0.50000 0.50000 0.50000 1.00000
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