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Li2La6O

Alexandria ALEX

Alex-ID: agm097653151 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Li2La6O
Alex-ID
agm097653151
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
268.47
ų
Cell a
5.1236
Å
Cell b
5.1236
Å
Cell c
10.2269
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2La6O
Li
2.00 · 22.2%
La
6.00 · 66.7%
O
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1323
eV/atom
Formation energy
-0.5862
eV/atom
Corrected total energy
-43.6259
eV
Raw total energy
-42.9236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
12.3143
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_4347_spg65

Decomposition

La2O3 Li La

Computed at

2025-04-07 00:46:35

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: agm097653151).

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 agm097653151
data_agm097653151
_cell_length_a     5.12359
_cell_length_b     5.12359
_cell_length_c     10.22693
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       268.46855
_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 0.74767 1.00000
  Li2 Li 0.00000 0.00000 0.25233 1.00000
  La1 La 0.50000 0.50000 0.74768 1.00000
  La2 La 0.50000 0.50000 0.25232 1.00000
  La3 La 0.50000 0.00000 0.50000 1.00000
  La4 La 0.50000 0.00000 0.00000 1.00000
  La5 La 0.00000 0.50000 0.50000 1.00000
  La6 La 0.00000 0.50000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
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