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Li(AsSe3)2

Alexandria ALEX

Alex-ID: agm097068652 · Space group: P1 (#1)

Basic Information

Formula
Li(AsSe3)2
Alex-ID
agm097068652
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
249.49
ų
Cell a
4.9796
Å
Cell b
4.8678
Å
Cell c
11.8757
Å
α angle
60.12
°
β angle
88.64
°
γ angle
88.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(AsSe3)2
Li
1.00 · 11.1%
As
2.00 · 22.2%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0869
eV/atom
Formation energy
-0.1963
eV/atom
Corrected total energy
-33.9233
eV
Raw total energy
-33.9233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8451
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_4293_spg1

Decomposition

LiAsSe2 As2Se3 Se

Computed at

2025-04-08 14:10:37

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: agm097068652).

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 agm097068652
data_agm097068652
_cell_length_a     4.97960
_cell_length_b     4.86779
_cell_length_c     11.87567
_cell_angle_alpha  60.12267
_cell_angle_beta   88.64495
_cell_angle_gamma  88.39369
_cell_volume       249.48967
_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 0.60457 0.68768 0.25936 1.00000
  As1 As 0.16389 0.84038 0.87113 1.00000
  As2 As 0.11794 0.16266 0.37122 1.00000
  Se1 Se 0.50836 0.52470 0.03192 1.00000
  Se2 Se 0.11278 0.29101 0.54815 1.00000
  Se3 Se 0.11105 0.69025 0.19158 1.00000
  Se4 Se 0.83737 0.43799 0.89902 1.00000
  Se5 Se 0.62338 0.99000 0.39088 1.00000
  Se6 Se 0.42065 0.87533 0.68674 1.00000
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