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La5S2Cl3O10

Alexandria ALEX

Alex-ID: agm009481102 · Space group: C2/m (#12)

Basic Information

Formula
La5S2Cl3O10
Alex-ID
agm009481102
Elements
4
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
379.48
ų
Cell a
7.0852
Å
Cell b
7.0852
Å
Cell c
10.3914
Å
α angle
87.79
°
β angle
92.21
°
γ angle
133.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5S2Cl3O10
La
5.00 · 25.0%
S
2.00 · 10.0%
Cl
3.00 · 15.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0561
eV/atom
Formation energy
-3.2054
eV/atom
Corrected total energy
-150.3444
eV
Raw total energy
-141.9946
eV

Electronic Structure

Indirect band gap
3.8906
eV
Direct band gap
3.9107
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5D10_7_spg12

Decomposition

La2SO6 S8O LaClO La2(SO4)3

Computed at

2025-01-02 21:43:50

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: agm009481102).

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 agm009481102
data_agm009481102
_cell_length_a     7.08520
_cell_length_b     7.08520
_cell_length_c     10.39138
_cell_angle_alpha  87.79253
_cell_angle_beta   92.20747
_cell_angle_gamma  133.27255
_cell_volume       379.47844
_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 0.50000 0.50000 0.50000 1.00000
  La2 La 0.78462 0.21538 0.39256 1.00000
  La3 La 0.21538 0.78462 0.60744 1.00000
  La4 La 0.90202 0.09798 0.74598 1.00000
  La5 La 0.09798 0.90202 0.25402 1.00000
  S1 S 0.60424 0.39576 0.79185 1.00000
  S2 S 0.39576 0.60424 0.20815 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  Cl2 Cl 0.66014 0.33986 0.15192 1.00000
  Cl3 Cl 0.33986 0.66014 0.84808 1.00000
  O1 O 0.38709 0.10245 0.43951 1.00000
  O2 O 0.10245 0.38709 0.56049 1.00000
  O3 O 0.61291 0.89755 0.56049 1.00000
  O4 O 0.89755 0.61291 0.43951 1.00000
  O5 O 0.71663 0.28337 0.75232 1.00000
  O6 O 0.28337 0.71663 0.24768 1.00000
  O7 O 0.66010 0.77930 0.28870 1.00000
  O8 O 0.77930 0.66010 0.71130 1.00000
  O9 O 0.33990 0.22070 0.71130 1.00000
  O10 O 0.22070 0.33990 0.28870 1.00000
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