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LiAlFeO4

Alexandria ALEX

Alex-ID: agm005278757 · Space group: P4_322 (#95)

Alexandria Database API

Basic Information

Formula
LiAlFeO4
Alex-ID
agm005278757
Elements
4
Sites
28
Space group
P4_322 (#95)
Crystal system
tetragonal
Volume
275.13
ų
Cell a
5.7116
Å
Cell b
5.7116
Å
Cell c
8.4337
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAlFeO4
Li
4.00 · 14.3%
Al
4.00 · 14.3%
Fe
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.1170
eV/atom
Formation energy
-2.3401
eV/atom
Corrected total energy
-201.3415
eV
Raw total energy
-179.1729
eV

Electronic Structure

Indirect band gap
0.0066
eV
Direct band gap
0.0393
eV
DOS at Fermi level
4.5570
Total magnetisation
15.9980
μB

Additional Information

Prototype ID

ABCD4_11_spg95

Decomposition

LiAlO2 LiO8 Fe2O3 LiAl5O8

Computed at

2023-05-11 14:28:51.643578

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: agm005278757).

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 agm005278757
data_agm005278757
_cell_length_a     5.71159
_cell_length_b     5.71159
_cell_length_c     8.43370
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       275.12641
_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 0.23355 0.00000 1.00000
  Li2 Li 0.00000 0.76645 0.50000 1.00000
  Li3 Li 0.23355 0.00000 0.25000 1.00000
  Li4 Li 0.76645 0.00000 0.75000 1.00000
  Al1 Al 0.26326 0.26326 0.62500 1.00000
  Al2 Al 0.26326 0.73674 0.87500 1.00000
  Al3 Al 0.73674 0.26326 0.37500 1.00000
  Al4 Al 0.73674 0.73674 0.12500 1.00000
  Fe1 Fe 0.23140 0.50000 0.25000 1.00000
  Fe2 Fe 0.50000 0.23140 0.00000 1.00000
  Fe3 Fe 0.50000 0.76860 0.50000 1.00000
  Fe4 Fe 0.76860 0.50000 0.75000 1.00000
  O1 O 0.00123 0.26491 0.26084 1.00000
  O2 O 0.00123 0.73509 0.23916 1.00000
  O3 O 0.26491 0.00123 0.98916 1.00000
  O4 O 0.26491 0.99877 0.51084 1.00000
  O5 O 0.26420 0.48633 0.00697 1.00000
  O6 O 0.26420 0.51367 0.49303 1.00000
  O7 O 0.48633 0.26420 0.24303 1.00000
  O8 O 0.48633 0.73580 0.25697 1.00000
  O9 O 0.51367 0.26420 0.75697 1.00000
  O10 O 0.51367 0.73580 0.74303 1.00000
  O11 O 0.73580 0.51367 0.50697 1.00000
  O12 O 0.73580 0.48633 0.99303 1.00000
  O13 O 0.73509 0.00123 0.01084 1.00000
  O14 O 0.73509 0.99877 0.48916 1.00000
  O15 O 0.99877 0.26491 0.73916 1.00000
  O16 O 0.99877 0.73509 0.76084 1.00000
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