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LiSnBiSe4

Alexandria ALEX

Alex-ID: agm063395684 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
LiSnBiSe4
Alex-ID
agm063395684
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
395.47
ų
Cell a
8.2312
Å
Cell b
8.2312
Å
Cell c
8.2312
Å
α angle
120.75
°
β angle
118.82
°
γ angle
90.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSnBiSe4
Li
2.00 · 14.3%
Sn
2.00 · 14.3%
Bi
2.00 · 14.3%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
-0.5434
eV/atom
Corrected total energy
-55.1280
eV
Raw total energy
-55.1280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5751
eV
DOS at Fermi level
2.9563
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_543_spg74

Decomposition

Li2SnSe3 SnSe2 Bi2Se3

Computed at

2025-03-05 06:03:55

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: agm063395684).

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 agm063395684
data_agm063395684
_cell_length_a     8.23121
_cell_length_b     8.23121
_cell_length_c     8.23121
_cell_angle_alpha  120.75245
_cell_angle_beta   118.81855
_cell_angle_gamma  90.38004
_cell_volume       395.47440
_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 0.63082 0.88082 0.75000 1.00000
  Li2 Li 0.36918 0.11918 0.25000 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Sn2 Sn 0.00000 0.50000 0.00000 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
  Bi2 Bi 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.76595 0.26410 0.99815 1.00000
  Se2 Se 0.23405 0.23220 0.49815 1.00000
  Se3 Se 0.76595 0.76780 0.50185 1.00000
  Se4 Se 0.23405 0.73590 0.00185 1.00000
  Se5 Se 0.23204 0.75428 0.47776 1.00000
  Se6 Se 0.77652 0.75428 0.02224 1.00000
  Se7 Se 0.22348 0.24572 0.97776 1.00000
  Se8 Se 0.76796 0.24572 0.52224 1.00000
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