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LaSbS3

Alexandria ALEX

Alex-ID: agm005753784 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
LaSbS3
Alex-ID
agm005753784
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
602.31
ų
Cell a
7.3164
Å
Cell b
7.8030
Å
Cell c
10.5638
Å
α angle
92.92
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSbS3
La
4.00 · 20.0%
Sb
4.00 · 20.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0421
eV/atom
Formation energy
-1.5904
eV/atom
Corrected total energy
-117.5358
eV
Raw total energy
-109.5743
eV

Electronic Structure

Indirect band gap
1.6435
eV
Direct band gap
1.7158
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5937_spg14

Decomposition

La(SbS2)3 La8Sb2S15

Computed at

2023-07-06 01:17:30.282745

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: agm005753784).

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 agm005753784
data_agm005753784
_cell_length_a     7.31644
_cell_length_b     7.80305
_cell_length_c     10.56380
_cell_angle_alpha  92.91894
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       602.31091
_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 0.76957 0.52472 0.13677 1.00000
  La2 La 0.23043 0.47528 0.86323 1.00000
  La3 La 0.26957 0.47528 0.36323 1.00000
  La4 La 0.73043 0.52472 0.63677 1.00000
  Sb1 Sb 0.31757 0.86732 0.61723 1.00000
  Sb2 Sb 0.68243 0.13268 0.38277 1.00000
  Sb3 Sb 0.81757 0.13268 0.88277 1.00000
  Sb4 Sb 0.18243 0.86732 0.11723 1.00000
  S1 S 0.00340 0.76502 0.29359 1.00000
  S2 S 0.99660 0.23498 0.70641 1.00000
  S3 S 0.50340 0.23498 0.20641 1.00000
  S4 S 0.49660 0.76502 0.79359 1.00000
  S5 S 0.52725 0.73491 0.45320 1.00000
  S6 S 0.47275 0.26509 0.54680 1.00000
  S7 S 0.02725 0.26509 0.04680 1.00000
  S8 S 0.97275 0.73491 0.95320 1.00000
  S9 S 0.11942 0.60702 0.61736 1.00000
  S10 S 0.88058 0.39298 0.38264 1.00000
  S11 S 0.61942 0.39298 0.88264 1.00000
  S12 S 0.38058 0.60702 0.11736 1.00000
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