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LiLa5O8

Alexandria ALEX

Alex-ID: agm003680909 · Space group: I-4 (#82)

Basic Information

Formula
LiLa5O8
Alex-ID
agm003680909
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
215.81
ų
Cell a
6.5454
Å
Cell b
6.5454
Å
Cell c
6.5454
Å
α angle
108.90
°
β angle
110.61
°
γ angle
108.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiLa5O8
Li
1.00 · 7.1%
La
5.00 · 35.7%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1654
eV/atom
Formation energy
-3.5190
eV/atom
Corrected total energy
-115.4822
eV
Raw total energy
-109.8639
eV

Electronic Structure

Indirect band gap
3.4622
eV
Direct band gap
3.5636
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Li2O La2O3

Computed at

2022-04-10 11:41:50.478174

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: agm003680909).

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 agm003680909
data_agm003680909
_cell_length_a     6.54543
_cell_length_b     6.54543
_cell_length_c     6.54543
_cell_angle_alpha  108.90369
_cell_angle_beta   110.61234
_cell_angle_gamma  108.90369
_cell_volume       215.80562
_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 0.25000 0.50000 0.75000 1.00000
  La1 La 0.03531 0.39936 0.12797 1.00000
  La2 La 0.87203 0.90734 0.27139 1.00000
  La3 La 0.72861 0.60064 0.63594 1.00000
  La4 La 0.50000 0.00000 0.50000 1.00000
  La5 La 0.36406 0.09266 0.96469 1.00000
  O1 O 0.13461 0.74957 0.00108 1.00000
  O2 O 0.99892 0.13353 0.74850 1.00000
  O3 O 0.71887 0.22839 0.35063 1.00000
  O4 O 0.64937 0.36824 0.87777 1.00000
  O5 O 0.50952 0.63176 0.28113 1.00000
  O6 O 0.61497 0.86647 0.86539 1.00000
  O7 O 0.25150 0.25043 0.38503 1.00000
  O8 O 0.12223 0.77161 0.49048 1.00000
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