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Li(LaI3)2

Alexandria ALEX

Alex-ID: agm005757873 · Space group: C2/m (#12)

Basic Information

Formula
Li(LaI3)2
Alex-ID
agm005757873
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
396.53
ų
Cell a
4.1322
Å
Cell b
8.5045
Å
Cell c
11.9764
Å
α angle
78.39
°
β angle
80.07
°
γ angle
75.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(LaI3)2
Li
1.00 · 11.1%
La
2.00 · 22.2%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0439
eV/atom
Formation energy
-1.3870
eV/atom
Corrected total energy
-33.5528
eV
Raw total energy
-33.5528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
3.4329
Total magnetisation
0.6883
μB

Additional Information

Prototype ID

AB2C6_1518_spg12

Decomposition

La2I5 LiI

Computed at

2023-07-12 22:02:42.731196

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: agm005757873).

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 agm005757873
data_agm005757873
_cell_length_a     4.13223
_cell_length_b     8.50454
_cell_length_c     11.97643
_cell_angle_alpha  78.39395
_cell_angle_beta   80.06591
_cell_angle_gamma  75.93970
_cell_volume       396.52737
_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 0.00000 1.00000
  La1 La 0.31975 0.06072 0.29978 1.00000
  La2 La 0.68025 0.93928 0.70022 1.00000
  I1 I 0.80341 0.27532 0.11786 1.00000
  I2 I 0.19659 0.72468 0.88214 1.00000
  I3 I 0.34479 0.77486 0.53556 1.00000
  I4 I 0.99135 0.79452 0.22278 1.00000
  I5 I 0.00865 0.20548 0.77722 1.00000
  I6 I 0.65521 0.22514 0.46444 1.00000
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