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Li(BS2)2

Alexandria ALEX

Alex-ID: agm003449809 · Space group: P-1 (#2)

Basic Information

Formula
Li(BS2)2
Alex-ID
agm003449809
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
353.57
ų
Cell a
8.5603
Å
Cell b
6.7072
Å
Cell c
8.6308
Å
α angle
93.64
°
β angle
104.82
°
γ angle
129.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(BS2)2
Li
2.00 · 14.3%
B
4.00 · 28.6%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.3681
eV/atom
Formation energy
-0.6448
eV/atom
Corrected total energy
-72.5836
eV
Raw total energy
-67.2759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
2.7591
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1457_spg2

Decomposition

Li5B7S13 Li2B2S5 BS2

Computed at

2022-02-17 23:46:25.579999

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: agm003449809).

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 agm003449809
data_agm003449809
_cell_length_a     8.56030
_cell_length_b     6.70724
_cell_length_c     8.63083
_cell_angle_alpha  93.64159
_cell_angle_beta   104.82195
_cell_angle_gamma  129.28277
_cell_volume       353.56975
_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
  Li1 Li 0.23929 0.73977 0.47380 1.00000
  Li2 Li 0.00680 0.00247 0.02632 1.00000
  B1 B 0.62450 0.37353 0.74921 1.00000
  B2 B 0.62610 0.87768 0.25073 1.00000
  B3 B 0.62536 0.37696 0.24922 1.00000
  B4 B 0.12528 0.37425 0.75080 1.00000
  S1 S 0.88261 0.07016 0.26033 1.00000
  S2 S 0.36935 0.68506 0.24048 1.00000
  S3 S 0.88538 0.64116 0.78478 1.00000
  S4 S 0.89941 0.14211 0.78613 1.00000
  S5 S 0.37889 0.19424 0.25960 1.00000
  S6 S 0.36367 0.10602 0.71377 1.00000
  S7 S 0.35107 0.60641 0.71536 1.00000
  S8 S 0.87227 0.56018 0.23947 1.00000
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