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LiLa(FeO3)4

Alexandria ALEX

Alex-ID: agm005226539 · Space group: Amm2 (#38)

Basic Information

Formula
LiLa(FeO3)4
Alex-ID
agm005226539
Elements
4
Sites
18
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
212.23
ų
Cell a
5.2905
Å
Cell b
5.2905
Å
Cell c
7.5855
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiLa(FeO3)4
Li
1.00 · 5.6%
La
1.00 · 5.6%
Fe
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3922
eV/atom
Formation energy
-1.5126
eV/atom
Corrected total energy
-127.4181
eV
Raw total energy
-108.0586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
6.6728
Total magnetisation
16.0248
μB

Additional Information

Prototype ID

ABC4D12_90_spg38

Decomposition

LaFeO3 LiFeO2 Fe2O3 LiO8

Computed at

2023-05-07 14:25:29.018886

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: agm005226539).

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 agm005226539
data_agm005226539
_cell_length_a     5.29052
_cell_length_b     5.29052
_cell_length_c     7.58548
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  91.61135
_cell_volume       212.23089
_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 0.99233 0.00767 0.00000 1.00000
  La1 La 0.50066 0.49934 0.50000 1.00000
  Fe1 Fe 0.00476 0.50366 0.76178 1.00000
  Fe2 Fe 0.00476 0.50366 0.23822 1.00000
  Fe3 Fe 0.49634 0.99524 0.23822 1.00000
  Fe4 Fe 0.49634 0.99524 0.76178 1.00000
  O1 O 0.28163 0.27749 0.75348 1.00000
  O2 O 0.72251 0.71837 0.75348 1.00000
  O3 O 0.72251 0.71837 0.24652 1.00000
  O4 O 0.28163 0.27749 0.24652 1.00000
  O5 O 0.77804 0.22196 0.81280 1.00000
  O6 O 0.23051 0.76949 0.68817 1.00000
  O7 O 0.23051 0.76949 0.31183 1.00000
  O8 O 0.77804 0.22196 0.18720 1.00000
  O9 O 0.07235 0.61635 0.00000 1.00000
  O10 O 0.97063 0.45132 0.50000 1.00000
  O11 O 0.38365 0.92765 0.00000 1.00000
  O12 O 0.54868 0.02937 0.50000 1.00000
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