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Li(La3Se4)2

Alexandria ALEX

Alex-ID: agm005996987 · Space group: R-3 (#148)

Basic Information

Formula
Li(La3Se4)2
Alex-ID
agm005996987
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
417.68
ų
Cell a
7.9614
Å
Cell b
7.9614
Å
Cell c
7.9614
Å
α angle
68.04
°
β angle
68.04
°
γ angle
68.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(La3Se4)2
Li
1.00 · 6.7%
La
6.00 · 40.0%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0584
eV/atom
Formation energy
-1.8902
eV/atom
Corrected total energy
-87.7564
eV
Raw total energy
-87.7563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4925
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

AB6C8_227_spg148

Decomposition

LiLa3Se4 LaSe La2Se3

Computed at

2023-08-31 07:24:13.881944

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: agm005996987).

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 agm005996987
data_agm005996987
_cell_length_a     7.96136
_cell_length_b     7.96136
_cell_length_c     7.96136
_cell_angle_alpha  68.04243
_cell_angle_beta   68.04243
_cell_angle_gamma  68.04243
_cell_volume       417.67824
_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 0.00000 0.00000 0.00000 1.00000
  La1 La 0.07652 0.46229 0.70222 1.00000
  La2 La 0.29778 0.92348 0.53771 1.00000
  La3 La 0.53771 0.29778 0.92348 1.00000
  La4 La 0.46229 0.70222 0.07652 1.00000
  La5 La 0.70222 0.07652 0.46229 1.00000
  La6 La 0.92348 0.53771 0.29778 1.00000
  Se1 Se 0.18493 0.64666 0.90665 1.00000
  Se2 Se 0.09335 0.81507 0.35334 1.00000
  Se3 Se 0.35334 0.09335 0.81507 1.00000
  Se4 Se 0.66915 0.66915 0.66915 1.00000
  Se5 Se 0.33085 0.33085 0.33085 1.00000
  Se6 Se 0.64666 0.90665 0.18493 1.00000
  Se7 Se 0.90665 0.18493 0.64666 1.00000
  Se8 Se 0.81507 0.35334 0.09335 1.00000
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