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KLa2(BS3)2

Alexandria ALEX

Alex-ID: agm004575482 · Space group: P-1 (#2)

Basic Information

Formula
KLa2(BS3)2
Alex-ID
agm004575482
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
269.90
ų
Cell a
7.4811
Å
Cell b
7.1314
Å
Cell c
5.8492
Å
α angle
106.97
°
β angle
79.74
°
γ angle
71.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLa2(BS3)2
K
1.00 · 9.1%
La
2.00 · 18.2%
B
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1807
eV/atom
Formation energy
-1.5855
eV/atom
Corrected total energy
-66.5166
eV
Raw total energy
-62.5358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2742
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_335_spg2

Decomposition

KBS2 KB3S5 La2S3 KB9S8

Computed at

2022-06-23 09:27:58.651121

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: agm004575482).

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 agm004575482
data_agm004575482
_cell_length_a     7.48107
_cell_length_b     7.13141
_cell_length_c     5.84919
_cell_angle_alpha  106.97009
_cell_angle_beta   79.73912
_cell_angle_gamma  71.39218
_cell_volume       269.90422
_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
  K1 K 0.50000 0.00000 0.50000 1.00000
  La1 La 0.81410 0.39348 0.75727 1.00000
  La2 La 0.18590 0.60652 0.24273 1.00000
  B1 B 0.24143 0.73932 0.78989 1.00000
  B2 B 0.75857 0.26068 0.21011 1.00000
  S1 S 0.43242 0.75119 0.94583 1.00000
  S2 S 0.82112 0.50184 0.28577 1.00000
  S3 S 0.11783 0.94741 0.68608 1.00000
  S4 S 0.17888 0.49816 0.71423 1.00000
  S5 S 0.88217 0.05259 0.31392 1.00000
  S6 S 0.56758 0.24881 0.05417 1.00000
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