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LiLu2Al2O6

Alexandria ALEX

Alex-ID: agm005231369 · Space group: P3m1 (#156)

Alexandria Database API

Basic Information

Formula
LiLu2Al2O6
Alex-ID
agm005231369
Elements
4
Sites
11
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
136.95
ų
Cell a
3.3313
Å
Cell b
3.3313
Å
Cell c
14.2497
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiLu2Al2O6
Li
1.00 · 9.1%
Lu
2.00 · 18.2%
Al
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2190
eV/atom
Formation energy
-3.3066
eV/atom
Corrected total energy
-84.5688
eV
Raw total energy
-80.3551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2636
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D6_966_spg156

Decomposition

LiAl19 Lu3Al5O12 LiAlO2 Lu2O3

Computed at

2023-04-21 10:25:51.163132

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: agm005231369).

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 agm005231369
data_agm005231369
_cell_length_a     3.33128
_cell_length_b     3.33128
_cell_length_c     14.24971
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       136.94875
_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 0.66667 0.33333 0.11630 1.00000
  Lu1 Lu 0.00000 0.00000 0.94000 1.00000
  Lu2 Lu 0.00000 0.00000 0.53005 1.00000
  Al1 Al 0.33333 0.66667 0.32492 1.00000
  Al2 Al 0.66667 0.33333 0.73578 1.00000
  O1 O 0.33333 0.66667 0.02192 1.00000
  O2 O 0.33333 0.66667 0.45579 1.00000
  O3 O 0.00000 0.00000 0.32128 1.00000
  O4 O 0.00000 0.00000 0.73705 1.00000
  O5 O 0.66667 0.33333 0.86660 1.00000
  O6 O 0.66667 0.33333 0.60588 1.00000
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