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Li(LaI3)2

Alexandria ALEX

Alex-ID: agm003486541 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Li(LaI3)2
Alex-ID
agm003486541
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
771.91
ų
Cell a
7.6122
Å
Cell b
7.6122
Å
Cell c
13.3212
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(LaI3)2
Li
2.00 · 11.1%
La
4.00 · 22.2%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0784
eV/atom
Formation energy
-1.3525
eV/atom
Corrected total energy
-66.4844
eV
Raw total energy
-66.4844
eV

Electronic Structure

Indirect band gap
0.4326
eV
Direct band gap
0.4689
eV
DOS at Fermi level
-0.9425
Total magnetisation
2.6866
μB

Additional Information

Prototype ID

AB2C6_458_spg136

Decomposition

La2I5 LiI

Computed at

2022-05-03 01:51:20.481825

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: agm003486541).

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 agm003486541
data_agm003486541
_cell_length_a     7.61223
_cell_length_b     7.61223
_cell_length_c     13.32120
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       771.91068
_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 0.00000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  La1 La 0.50000 0.50000 0.34902 1.00000
  La2 La 0.50000 0.50000 0.65098 1.00000
  La3 La 0.00000 0.00000 0.15098 1.00000
  La4 La 0.00000 0.00000 0.84902 1.00000
  I1 I 0.69829 0.69829 0.16320 1.00000
  I2 I 0.69829 0.69829 0.83680 1.00000
  I3 I 0.72570 0.72570 0.50000 1.00000
  I4 I 0.77430 0.22570 0.00000 1.00000
  I5 I 0.80171 0.19829 0.33680 1.00000
  I6 I 0.80171 0.19829 0.66320 1.00000
  I7 I 0.19829 0.80171 0.33680 1.00000
  I8 I 0.19829 0.80171 0.66320 1.00000
  I9 I 0.22570 0.77430 0.00000 1.00000
  I10 I 0.27430 0.27430 0.50000 1.00000
  I11 I 0.30171 0.30171 0.16320 1.00000
  I12 I 0.30171 0.30171 0.83680 1.00000
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