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Li3(YSe2)2

Alexandria ALEX

Alex-ID: agm005692852 · Space group: P-3m1 (#164)

Basic Information

Formula
Li3(YSe2)2
Alex-ID
agm005692852
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
215.93
ų
Cell a
4.0419
Å
Cell b
4.0419
Å
Cell c
15.2633
Å
α angle
90.02
°
β angle
89.98
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(YSe2)2
Li
3.00 · 33.3%
Y
2.00 · 22.2%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0915
eV/atom
Formation energy
-1.4903
eV/atom
Corrected total energy
-46.0424
eV
Raw total energy
-46.0424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0716
eV
DOS at Fermi level
2.5919
Total magnetisation
0.5833
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

LiYSe2 LiY3Se4 Li2Se

Computed at

2023-06-30 20:16:16.344419

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: agm005692852).

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 agm005692852
data_agm005692852
_cell_length_a     4.04188
_cell_length_b     4.04188
_cell_length_c     15.26329
_cell_angle_alpha  90.01814
_cell_angle_beta   89.98184
_cell_angle_gamma  120.00907
_cell_volume       215.92646
_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 0.66586 0.33414 0.39547 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Li3 Li 0.33414 0.66586 0.60453 1.00000
  Y1 Y 0.66760 0.33240 0.78871 1.00000
  Y2 Y 0.33240 0.66760 0.21129 1.00000
  Se1 Se 0.33414 0.66586 0.89587 1.00000
  Se2 Se 0.99908 0.00091 0.32788 1.00000
  Se3 Se 0.00092 0.99909 0.67212 1.00000
  Se4 Se 0.66586 0.33414 0.10413 1.00000
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