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LiMg3Al3O8

Alexandria ALEX

Alex-ID: agm004683103 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LiMg3Al3O8
Alex-ID
agm004683103
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
134.02
ų
Cell a
5.7013
Å
Cell b
5.7013
Å
Cell c
5.7880
Å
α angle
119.51
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMg3Al3O8
Li
1.00 · 6.7%
Mg
3.00 · 20.0%
Al
3.00 · 20.0%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1990
eV/atom
Formation energy
-3.0150
eV/atom
Corrected total energy
-102.8251
eV
Raw total energy
-97.2068
eV

Electronic Structure

Indirect band gap
3.6398
eV
Direct band gap
3.7136
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

MgAl2O4 LiAlO2 MgO

Computed at

2023-02-08 19:24:45.589476

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: agm004683103).

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 agm004683103
data_agm004683103
_cell_length_a     5.70131
_cell_length_b     5.70134
_cell_length_c     5.78799
_cell_angle_alpha  119.50512
_cell_angle_beta   89.99937
_cell_angle_gamma  120.00093
_cell_volume       134.01968
_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 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.50000 0.00000 1.00000
  Mg3 Mg 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.50000 0.00000 0.50000 1.00000
  Al2 Al 0.50000 0.50000 0.50000 1.00000
  Al3 Al 0.00000 0.50000 0.50000 1.00000
  O1 O 0.25453 0.50907 0.26360 1.00000
  O2 O 0.74547 0.49093 0.73640 1.00000
  O3 O 0.75493 0.50986 0.27907 1.00000
  O4 O 0.24507 0.49014 0.72093 1.00000
  O5 O 0.75493 0.02418 0.27909 1.00000
  O6 O 0.24507 0.97582 0.72091 1.00000
  O7 O 0.26925 0.02418 0.27909 1.00000
  O8 O 0.73075 0.97582 0.72091 1.00000
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