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LiSeCl

Alexandria ALEX

Alex-ID: agm002092425 · Space group: P1 (#1)

Basic Information

Formula
LiSeCl
Alex-ID
agm002092425
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
164.48
ų
Cell a
3.9132
Å
Cell b
4.2927
Å
Cell c
11.0320
Å
α angle
87.02
°
β angle
87.33
°
γ angle
62.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSeCl
Li
2.00 · 33.3%
Se
2.00 · 33.3%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1150
eV/atom
Formation energy
-1.3015
eV/atom
Corrected total energy
-21.1257
eV
Raw total energy
-21.1257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1629
eV
DOS at Fermi level
0.6811
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_4905_spg164

Decomposition

Se LiCl

Computed at

2021-11-10 22:02:07.533545

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: agm002092425).

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 agm002092425
data_agm002092425
_cell_length_a     3.91323
_cell_length_b     4.29267
_cell_length_c     11.03203
_cell_angle_alpha  87.02301
_cell_angle_beta   87.32603
_cell_angle_gamma  62.75374
_cell_volume       164.47988
_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 0.82927 0.52075 0.50991 1.00000
  Li2 Li 0.17167 0.89096 0.31368 1.00000
  Se1 Se 0.83801 0.47742 0.86375 1.00000
  Se2 Se 0.09303 0.94302 0.95535 1.00000
  Cl1 Cl 0.14580 0.87946 0.53747 1.00000
  Cl2 Cl 0.85446 0.53264 0.28584 1.00000
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