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LiLaIn5

Alexandria ALEX

Alex-ID: agm003761985 · Space group: P4/mmm (#123)

Basic Information

Formula
LiLaIn5
Alex-ID
agm003761985
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
180.11
ų
Cell a
4.8140
Å
Cell b
4.8140
Å
Cell c
7.7721
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiLaIn5
Li
1.00 · 14.3%
La
1.00 · 14.3%
In
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0317
eV/atom
Formation energy
-0.3127
eV/atom
Corrected total energy
-22.8785
eV
Raw total energy
-22.8785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2450
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_3_spg123

Decomposition

LaIn3 In LiIn

Computed at

2022-04-19 17:35:27.358374

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: agm003761985).

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 agm003761985
data_agm003761985
_cell_length_a     4.81395
_cell_length_b     4.81395
_cell_length_c     7.77214
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       180.11245
_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 0.00000 0.00000 0.50000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.00000 0.69861 1.00000
  In2 In 0.00000 0.50000 0.69861 1.00000
  In3 In 0.50000 0.50000 0.00000 1.00000
  In4 In 0.00000 0.50000 0.30139 1.00000
  In5 In 0.50000 0.00000 0.30139 1.00000
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