Navigation

HEAS Data Platform · Materials Science Database

LiTiBi2S5

Alexandria ALEX

Alex-ID: agm005149892 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiTiBi2S5
Alex-ID
agm005149892
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
402.15
ų
Cell a
3.7012
Å
Cell b
8.4809
Å
Cell c
13.1279
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTiBi2S5
Li
2.00 · 11.1%
Ti
2.00 · 11.1%
Bi
4.00 · 22.2%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1353
eV/atom
Formation energy
-1.0749
eV/atom
Corrected total energy
-95.7638
eV
Raw total energy
-89.1292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
6.0524
Total magnetisation
1.1302
μB

Additional Information

Prototype ID

ABC2D5_210_spg36

Decomposition

Li(TiS2)2 Bi2S3 LiBiS2 Bi

Computed at

2023-01-09 16:23:25.672528

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: agm005149892).

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 agm005149892
data_agm005149892
_cell_length_a     3.70121
_cell_length_b     8.48086
_cell_length_c     13.12792
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.60390
_cell_volume       402.14810
_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 0.55586 0.11171 0.92638 1.00000
  Li2 Li 0.44414 0.88829 0.42638 1.00000
  Ti1 Ti 0.78570 0.57141 0.54521 1.00000
  Ti2 Ti 0.21430 0.42859 0.04521 1.00000
  Bi1 Bi 0.84437 0.68874 0.82585 1.00000
  Bi2 Bi 0.06112 0.12224 0.64796 1.00000
  Bi3 Bi 0.15563 0.31126 0.32585 1.00000
  Bi4 Bi 0.93888 0.87776 0.14796 1.00000
  S1 S 0.36215 0.72430 0.99066 1.00000
  S2 S 0.70176 0.40353 0.91522 1.00000
  S3 S 0.49018 0.98037 0.76717 1.00000
  S4 S 0.26190 0.52380 0.67001 1.00000
  S5 S 0.93298 0.86596 0.53551 1.00000
  S6 S 0.63785 0.27570 0.49066 1.00000
  S7 S 0.29824 0.59647 0.41522 1.00000
  S8 S 0.50982 0.01963 0.26717 1.00000
  S9 S 0.73810 0.47620 0.17001 1.00000
  S10 S 0.06702 0.13404 0.03551 1.00000
Get direct link