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Li4La3In4

Alexandria ALEX

Alex-ID: agm005696906 · Space group: Immm (#71)

Basic Information

Formula
Li4La3In4
Alex-ID
agm005696906
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
283.81
ų
Cell a
3.5138
Å
Cell b
5.1084
Å
Cell c
16.1140
Å
α angle
80.84
°
β angle
83.73
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4La3In4
Li
4.00 · 36.4%
La
3.00 · 27.3%
In
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0401
eV/atom
Formation energy
-0.3399
eV/atom
Corrected total energy
-37.2550
eV
Raw total energy
-37.2550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
6.4670
Total magnetisation
0.3705
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

LiLaIn2 LaIn Li2LaIn

Computed at

2023-06-29 20:58:43.772251

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: agm005696906).

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 agm005696906
data_agm005696906
_cell_length_a     3.51377
_cell_length_b     5.10845
_cell_length_c     16.11404
_cell_angle_alpha  80.84480
_cell_angle_beta   83.73169
_cell_angle_gamma  89.99483
_cell_volume       283.80977
_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 0.59327 0.09335 0.81357 1.00000
  Li2 Li 0.25919 0.25918 0.48115 1.00000
  Li3 Li 0.74084 0.74085 0.51885 1.00000
  Li4 Li 0.40675 0.90668 0.18643 1.00000
  La1 La 0.14264 0.64273 0.71520 1.00000
  La2 La 0.85739 0.35730 0.28480 1.00000
  La3 La 0.00001 0.00001 0.00000 1.00000
  In1 In 0.54972 0.54934 0.90140 1.00000
  In2 In 0.45030 0.45069 0.09860 1.00000
  In3 In 0.31371 0.81366 0.37199 1.00000
  In4 In 0.68632 0.18637 0.62801 1.00000
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