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LiInGeSe4

Alexandria ALEX

Alex-ID: agm005059072 · Space group: Cmcm (#63)

Basic Information

Formula
LiInGeSe4
Alex-ID
agm005059072
Elements
4
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
364.51
ų
Cell a
7.1339
Å
Cell b
7.1339
Å
Cell c
7.9025
Å
α angle
90.00
°
β angle
90.00
°
γ angle
115.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiInGeSe4
Li
2.00 · 14.3%
In
2.00 · 14.3%
Ge
2.00 · 14.3%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0776
eV/atom
Formation energy
-0.5353
eV/atom
Corrected total energy
-54.0204
eV
Raw total energy
-54.0204
eV

Electronic Structure

Indirect band gap
0.3568
eV
Direct band gap
0.3641
eV
DOS at Fermi level
0.5345
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_30_spg63

Decomposition

LiInSe2 GeSe2

Computed at

2022-08-01 00:06:09.762559

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: agm005059072).

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 agm005059072
data_agm005059072
_cell_length_a     7.13389
_cell_length_b     7.13389
_cell_length_c     7.90253
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  114.99552
_cell_volume       364.51154
_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 0.50000 0.50000 0.50000 1.00000
  Li2 Li 0.50000 0.50000 0.00000 1.00000
  In1 In 0.85824 0.14176 0.25000 1.00000
  In2 In 0.14176 0.85824 0.75000 1.00000
  Ge1 Ge 0.14325 0.85675 0.25000 1.00000
  Ge2 Ge 0.85675 0.14325 0.75000 1.00000
  Se1 Se 0.22878 0.25783 0.75000 1.00000
  Se2 Se 0.74217 0.77122 0.75000 1.00000
  Se3 Se 0.73029 0.26971 0.98167 1.00000
  Se4 Se 0.73029 0.26971 0.51833 1.00000
  Se5 Se 0.26971 0.73029 0.01833 1.00000
  Se6 Se 0.26971 0.73029 0.48167 1.00000
  Se7 Se 0.77122 0.74217 0.25000 1.00000
  Se8 Se 0.25783 0.22878 0.25000 1.00000
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