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LiSe5

Alexandria ALEX

Alex-ID: agm005448513 · Space group: Cm (#8)

Basic Information

Formula
LiSe5
Alex-ID
agm005448513
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
164.44
ų
Cell a
7.6347
Å
Cell b
7.6347
Å
Cell c
8.9606
Å
α angle
46.12
°
β angle
46.12
°
γ angle
26.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSe5
Li
1.00 · 16.7%
Se
5.00 · 83.3%

Energy & Stability

Energy above hull
0.1191
eV/atom
Formation energy
-0.1956
eV/atom
Corrected total energy
-20.5406
eV
Raw total energy
-20.5406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7981
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_517_spg8

Decomposition

Li2Se Se

Computed at

2023-03-21 11:05:42.179274

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: agm005448513).

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 agm005448513
data_agm005448513
_cell_length_a     7.63468
_cell_length_b     7.63468
_cell_length_c     8.96059
_cell_angle_alpha  46.12289
_cell_angle_beta   46.12289
_cell_angle_gamma  26.65111
_cell_volume       164.43750
_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 0.01845 0.01845 0.99997 1.00000
  Se1 Se 0.56872 0.56872 0.23728 1.00000
  Se2 Se 0.41353 0.41353 0.75248 1.00000
  Se3 Se 0.37805 0.37805 0.32623 1.00000
  Se4 Se 0.06749 0.06749 0.65883 1.00000
  Se5 Se 0.72043 0.72043 0.85855 1.00000
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