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La3SbS5Cl2

Alexandria ALEX

Alex-ID: agm019977445 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
La3SbS5Cl2
Alex-ID
agm019977445
Elements
4
Sites
22
Space group
Cc (#9)
Crystal system
monoclinic
Volume
567.18
ų
Cell a
11.7445
Å
Cell b
11.7445
Å
Cell c
7.1752
Å
α angle
81.42
°
β angle
81.42
°
γ angle
35.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3SbS5Cl2
La
6.00 · 27.3%
Sb
2.00 · 9.1%
S
10.00 · 45.5%
Cl
4.00 · 18.2%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-2.2319
eV/atom
Corrected total energy
-133.2012
eV
Raw total energy
-126.5666
eV

Electronic Structure

Indirect band gap
2.3548
eV
Direct band gap
2.3548
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D5_16_spg9

Decomposition

La(SbS2)3 LaSCl La8Sb2S15

Computed at

2024-09-25 05:53:21.335663

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: agm019977445).

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 agm019977445
data_agm019977445
_cell_length_a     11.74453
_cell_length_b     11.74453
_cell_length_c     7.17519
_cell_angle_alpha  81.41882
_cell_angle_beta   81.41882
_cell_angle_gamma  35.46785
_cell_volume       567.18080
_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 0.29254 0.70996 0.49842 1.00000
  La2 La 0.70996 0.29254 0.99842 1.00000
  La3 La 0.85902 0.43240 0.51168 1.00000
  La4 La 0.43240 0.85902 0.01168 1.00000
  La5 La 0.14691 0.54797 0.15533 1.00000
  La6 La 0.54797 0.14691 0.65533 1.00000
  Sb1 Sb 0.99319 0.60910 0.72602 1.00000
  Sb2 Sb 0.60910 0.99319 0.22602 1.00000
  S1 S 0.62535 0.52615 0.25297 1.00000
  S2 S 0.52615 0.62535 0.75297 1.00000
  S3 S 0.36450 0.47636 0.81975 1.00000
  S4 S 0.47636 0.36450 0.31975 1.00000
  S5 S 0.79210 0.66898 0.17599 1.00000
  S6 S 0.66898 0.79210 0.67599 1.00000
  S7 S 0.18965 0.34079 0.51238 1.00000
  S8 S 0.34079 0.18965 0.01238 1.00000
  S9 S 0.95012 0.81140 0.47569 1.00000
  S10 S 0.81140 0.95012 0.97569 1.00000
  Cl1 Cl 0.02738 0.23657 0.87917 1.00000
  Cl2 Cl 0.23657 0.02738 0.37917 1.00000
  Cl3 Cl 0.90021 0.12062 0.63082 1.00000
  Cl4 Cl 0.12062 0.90021 0.13082 1.00000
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