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Li2Fe4O7

Alexandria ALEX

Alex-ID: agm005274716 · Space group: P-31m (#162)

Basic Information

Formula
Li2Fe4O7
Alex-ID
agm005274716
Elements
3
Sites
13
Space group
P-31m (#162)
Crystal system
trigonal
Volume
147.81
ų
Cell a
5.1117
Å
Cell b
5.1117
Å
Cell c
6.5318
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Fe4O7
Li
2.00 · 15.4%
Fe
4.00 · 30.8%
O
7.00 · 53.8%

Energy & Stability

Energy above hull
0.4477
eV/atom
Formation energy
-1.5192
eV/atom
Corrected total energy
-92.1355
eV
Raw total energy
-76.2875
eV

Electronic Structure

Indirect band gap
1.4097
eV
Direct band gap
1.4097
eV
DOS at Fermi level
-0.0001
Total magnetisation
11.9882
μB

Additional Information

Prototype ID

A2B4C7_52_spg162

Decomposition

LiFeO2 Fe2O3

Computed at

2023-05-06 13:23:24.369323

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: agm005274716).

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 agm005274716
data_agm005274716
_cell_length_a     5.11174
_cell_length_b     5.11174
_cell_length_c     6.53180
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       147.80888
_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 0.33333 0.66667 0.00000 1.00000
  Li2 Li 0.66667 0.33333 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.27802 1.00000
  Fe2 Fe 0.00000 0.00000 0.72198 1.00000
  Fe3 Fe 0.33333 0.66667 0.50000 1.00000
  Fe4 Fe 0.66667 0.33333 0.50000 1.00000
  O1 O 0.00000 0.63362 0.32833 1.00000
  O2 O 0.00000 0.36638 0.67167 1.00000
  O3 O 0.00000 0.00000 0.00000 1.00000
  O4 O 0.36638 0.36638 0.32833 1.00000
  O5 O 0.63362 0.63362 0.67167 1.00000
  O6 O 0.36638 0.00000 0.67167 1.00000
  O7 O 0.63362 0.00000 0.32833 1.00000
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