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Li4Fe3

Alexandria ALEX

Alex-ID: agm005488316 · Space group: P6/mmm (#191)

Basic Information

Formula
Li4Fe3
Alex-ID
agm005488316
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
96.83
ų
Cell a
4.7361
Å
Cell b
4.7361
Å
Cell c
4.9848
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Fe3
Li
4.00 · 57.1%
Fe
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2387
eV/atom
Formation energy
0.2387
eV/atom
Corrected total energy
-31.3723
eV
Raw total energy
-31.3723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0177
eV
DOS at Fermi level
4.4977
Total magnetisation
5.9619
μB

Additional Information

Prototype ID

A3B4_119_spg191

Decomposition

Fe Li

Computed at

2023-03-17 23:23:32.729991

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: agm005488316).

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 agm005488316
data_agm005488316
_cell_length_a     4.73612
_cell_length_b     4.73612
_cell_length_c     4.98476
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       96.83253
_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 0.00000 0.24729 1.00000
  Li2 Li 0.00000 0.00000 0.75271 1.00000
  Li3 Li 0.66667 0.33333 0.50000 1.00000
  Li4 Li 0.33333 0.66667 0.50000 1.00000
  Fe1 Fe 0.00000 0.50000 0.00000 1.00000
  Fe2 Fe 0.50000 0.50000 0.00000 1.00000
  Fe3 Fe 0.50000 0.00000 0.00000 1.00000
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