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Li4Al3FeO8

Alexandria ALEX

Alex-ID: agm045723032 · Space group: P1 (#1)

Basic Information

Formula
Li4Al3FeO8
Alex-ID
agm045723032
Elements
4
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
171.94
ų
Cell a
4.9905
Å
Cell b
5.3892
Å
Cell c
6.3933
Å
α angle
90.05
°
β angle
90.06
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Al3FeO8
Li
4.00 · 25.0%
Al
3.00 · 18.8%
Fe
1.00 · 6.3%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-2.8195
eV/atom
Corrected total energy
-112.1325
eV
Raw total energy
-103.7812
eV

Electronic Structure

Indirect band gap
3.4220
eV
Direct band gap
3.4220
eV
DOS at Fermi level
0.0000
Total magnetisation
4.9923
μB

Additional Information

Prototype ID

AB3C4D8_44_spg6

Decomposition

LiAlO2 LiFeO2

Computed at

2024-12-05 10:10:47

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: agm045723032).

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 agm045723032
data_agm045723032
_cell_length_a     4.99048
_cell_length_b     5.38920
_cell_length_c     6.39325
_cell_angle_alpha  90.04816
_cell_angle_beta   90.06198
_cell_angle_gamma  89.98697
_cell_volume       171.94425
_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 0.99314 0.08586 0.62005 1.00000
  Li2 Li 0.49374 0.41682 0.12809 1.00000
  Li3 Li 0.99287 0.57768 0.87649 1.00000
  Li4 Li 0.49508 0.91527 0.37604 1.00000
  Al1 Al 0.00158 0.08081 0.13149 1.00000
  Al2 Al 0.49991 0.42212 0.62080 1.00000
  Al3 Al 0.99954 0.57992 0.37362 1.00000
  Fe1 Fe 0.49889 0.92013 0.87316 1.00000
  O1 O 0.35875 0.06933 0.11803 1.00000
  O2 O 0.39932 0.10600 0.63243 1.00000
  O3 O 0.90176 0.39787 0.15172 1.00000
  O4 O 0.85597 0.44289 0.60111 1.00000
  O5 O 0.35595 0.56649 0.39719 1.00000
  O6 O 0.39969 0.58036 0.85349 1.00000
  O7 O 0.89998 0.89675 0.34998 1.00000
  O8 O 0.88022 0.94169 0.89630 1.00000
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