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La6BS2I3

Alexandria ALEX

Alex-ID: agm004635485 · Space group: C2/m (#12)

Basic Information

Formula
La6BS2I3
Alex-ID
agm004635485
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
361.05
ų
Cell a
7.2861
Å
Cell b
7.2861
Å
Cell c
8.2241
Å
α angle
98.50
°
β angle
98.50
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6BS2I3
La
6.00 · 50.0%
B
1.00 · 8.3%
S
2.00 · 16.7%
I
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0369
eV/atom
Formation energy
-1.4390
eV/atom
Corrected total energy
-66.4152
eV
Raw total energy
-65.0883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
5.4117
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

La2SI2 LaS La4B4I5 La

Computed at

2022-06-26 11:13:01.746911

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: agm004635485).

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 agm004635485
data_agm004635485
_cell_length_a     7.28610
_cell_length_b     7.28610
_cell_length_c     8.22414
_cell_angle_alpha  98.49732
_cell_angle_beta   98.49732
_cell_angle_gamma  120.04074
_cell_volume       361.04637
_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 0.93745 0.61891 0.81301 1.00000
  La2 La 0.74362 0.74362 0.18748 1.00000
  La3 La 0.06255 0.38109 0.18699 1.00000
  La4 La 0.61891 0.93745 0.81301 1.00000
  La5 La 0.25638 0.25638 0.81252 1.00000
  La6 La 0.38109 0.06255 0.18699 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  S1 S 0.33323 0.66677 0.00000 1.00000
  S2 S 0.66677 0.33323 0.00000 1.00000
  I1 I 0.16846 0.83154 0.50000 1.00000
  I2 I 0.83154 0.16846 0.50000 1.00000
  I3 I 0.50000 0.50000 0.50000 1.00000
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