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La(S3Cl)2

Alexandria ALEX

Alex-ID: agm005674059 · Space group: P-1 (#2)

Basic Information

Formula
La(S3Cl)2
Alex-ID
agm005674059
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
290.64
ų
Cell a
4.3712
Å
Cell b
7.7012
Å
Cell c
9.2123
Å
α angle
110.19
°
β angle
92.56
°
γ angle
90.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(S3Cl)2
La
1.00 · 11.1%
S
6.00 · 66.7%
Cl
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1098
eV/atom
Formation energy
-1.2634
eV/atom
Corrected total energy
-43.5707
eV
Raw total energy
-39.5900
eV

Electronic Structure

Indirect band gap
0.0539
eV
Direct band gap
0.4402
eV
DOS at Fermi level
1.8082
Total magnetisation
0.9548
μB

Additional Information

Prototype ID

AB2C6_3188_spg12

Decomposition

LaS10 S8Cl LaCl3

Computed at

2023-07-09 17:40:20.910364

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: agm005674059).

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 agm005674059
data_agm005674059
_cell_length_a     4.37122
_cell_length_b     7.70124
_cell_length_c     9.21229
_cell_angle_alpha  110.18884
_cell_angle_beta   92.56443
_cell_angle_gamma  90.76943
_cell_volume       290.63719
_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 0.00000 0.00000 0.00000 1.00000
  S1 S 0.89153 0.50378 0.28689 1.00000
  S2 S 0.10847 0.49622 0.71311 1.00000
  S3 S 0.90052 0.72494 0.68696 1.00000
  S4 S 0.90445 0.27334 0.55782 1.00000
  S5 S 0.09555 0.72666 0.44218 1.00000
  S6 S 0.09948 0.27506 0.31304 1.00000
  Cl1 Cl 0.50011 0.82389 0.08467 1.00000
  Cl2 Cl 0.49989 0.17611 0.91533 1.00000
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