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Li2LaSe2

Alexandria ALEX

Alex-ID: agm002989340 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Li2LaSe2
Alex-ID
agm002989340
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
237.88
ų
Cell a
7.8888
Å
Cell b
7.8888
Å
Cell c
3.8225
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2LaSe2
Li
4.00 · 40.0%
Se
4.00 · 40.0%
La
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3874
eV/atom
Formation energy
-1.1671
eV/atom
Corrected total energy
-43.1436
eV
Raw total energy
-43.1436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
3.4670
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

LaSe Li2Se

Computed at

2017-07-11 17:52:09

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: agm002989340).

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 agm002989340
data_agm002989340
_cell_length_a     7.88882
_cell_length_b     7.88882
_cell_length_c     3.82246
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       237.88489
_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 0.13165 0.63165 0.50000 1.00000
  Li2 Li 0.63165 0.86835 0.50000 1.00000
  Li3 Li 0.86835 0.36835 0.50000 1.00000
  Li4 Li 0.36835 0.13165 0.50000 1.00000
  Se1 Se 0.33162 0.83162 0.00000 1.00000
  Se2 Se 0.83162 0.66838 0.00000 1.00000
  Se3 Se 0.66838 0.16838 0.00000 1.00000
  Se4 Se 0.16838 0.33162 0.00000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.50000 0.50000 0.00000 1.00000
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