Li3Al(FeO3)2

Alexandria ALEX

Alex-ID: agm005265651 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Li3Al(FeO3)2

Alex-ID

agm005265651

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

250.85

Å³

Cell a

5.3795

Cell b

5.9335

Cell c

7.9414

α angle

90.54

β angle

98.24

γ angle

90.37

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li3Al(FeO3)2

6.00 · 25.0%

2.00 · 8.3%

4.00 · 16.7%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.0345

eV/atom

Formation energy

-2.3620

eV/atom

Corrected total energy

-169.0114

Raw total energy

-149.6519

Electronic Structure

Indirect band gap

2.1525

Direct band gap

2.2094

DOS at Fermi level

0.0000

Total magnetisation

19.9999

μB

Additional Information

Prototype ID

AB2C3D6_31_spg2

Decomposition

LiAlO2 LiFeO2

Computed at

2023-05-09 15:34:39.394370

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: agm005265651).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005265651
data_agm005265651
_cell_length_a     5.37945
_cell_length_b     5.93354
_cell_length_c     7.94142
_cell_angle_alpha  90.54215
_cell_angle_beta   98.23859
_cell_angle_gamma  90.36611
_cell_volume       250.84887
_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 0.82945 0.84200 0.90871 1.00000
  Li2 Li 0.65375 0.66054 0.57690 1.00000
  Li3 Li 0.49385 0.83305 0.25715 1.00000
  Li4 Li 0.50615 0.16695 0.74285 1.00000
  Li5 Li 0.34625 0.33946 0.42310 1.00000
  Li6 Li 0.17055 0.15800 0.09129 1.00000
  Al1 Al 0.00284 0.66854 0.24951 1.00000
  Al2 Al 0.99716 0.33146 0.75049 1.00000
  Fe1 Fe 0.82552 0.17117 0.41102 1.00000
  Fe2 Fe 0.33914 0.67568 0.92996 1.00000
  Fe3 Fe 0.66086 0.32432 0.07004 1.00000
  Fe4 Fe 0.17448 0.82883 0.58898 1.00000
  O1 O 0.01529 0.64212 0.74888 1.00000
  O2 O 0.84752 0.18698 0.90873 1.00000
  O3 O 0.85327 0.83559 0.40559 1.00000
  O4 O 0.69656 0.32985 0.58774 1.00000
  O5 O 0.48388 0.83278 0.75525 1.00000
  O6 O 0.67390 0.65469 0.08910 1.00000
  O7 O 0.32610 0.34531 0.91090 1.00000
  O8 O 0.51612 0.16722 0.24475 1.00000
  O9 O 0.30344 0.67015 0.41226 1.00000
  O10 O 0.14673 0.16441 0.59441 1.00000
  O11 O 0.15248 0.81302 0.09127 1.00000
  O12 O 0.98471 0.35788 0.25112 1.00000

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