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Li(AsSe2)2

Alexandria ALEX

Alex-ID: agm003451645 · Space group: Cmcm (#63)

Basic Information

Formula
Li(AsSe2)2
Alex-ID
agm003451645
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
314.06
ų
Cell a
3.7199
Å
Cell b
6.5259
Å
Cell c
13.4968
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(AsSe2)2
Li
2.00 · 14.3%
As
4.00 · 28.6%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1324
eV/atom
Formation energy
-0.2317
eV/atom
Corrected total energy
-53.5947
eV
Raw total energy
-53.5947
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8553
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_731_spg63

Decomposition

LiAsSe2 As2Se3 Se

Computed at

2022-02-17 22:22:20.296467

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: agm003451645).

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 agm003451645
data_agm003451645
_cell_length_a     3.71991
_cell_length_b     6.52593
_cell_length_c     13.49676
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.55945
_cell_volume       314.05624
_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 0.59455 0.18910 0.75000 1.00000
  Li2 Li 0.40545 0.81090 0.25000 1.00000
  As1 As 0.14037 0.28074 0.42509 1.00000
  As2 As 0.85963 0.71926 0.92509 1.00000
  As3 As 0.14037 0.28074 0.07491 1.00000
  As4 As 0.85963 0.71926 0.57491 1.00000
  Se1 Se 0.78058 0.56116 0.11572 1.00000
  Se2 Se 0.78058 0.56116 0.38428 1.00000
  Se3 Se 0.21942 0.43884 0.88428 1.00000
  Se4 Se 0.21942 0.43884 0.61572 1.00000
  Se5 Se 0.94865 0.89730 0.75000 1.00000
  Se6 Se 0.05135 0.10270 0.25000 1.00000
  Se7 Se 0.50000 0.00000 0.00000 1.00000
  Se8 Se 0.50000 0.00000 0.50000 1.00000
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