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Li4Fe

Alexandria ALEX

Alex-ID: agm005409258 · Space group: I4/mmm (#139)

Basic Information

Formula
Li4Fe
Alex-ID
agm005409258
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
82.66
ų
Cell a
7.2085
Å
Cell b
7.2085
Å
Cell c
7.2085
Å
α angle
151.95
°
β angle
151.95
°
γ angle
40.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Fe
Li
4.00 · 80.0%
Fe
1.00 · 20.0%

Energy & Stability

Energy above hull
0.4960
eV/atom
Formation energy
0.4960
eV/atom
Corrected total energy
-13.6381
eV
Raw total energy
-13.6381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
3.0880
Total magnetisation
2.6992
μB

Additional Information

Prototype ID

AB4_261_spg139

Decomposition

Fe Li

Computed at

2023-03-17 16:53:52.892599

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: agm005409258).

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 agm005409258
data_agm005409258
_cell_length_a     7.20846
_cell_length_b     7.20846
_cell_length_c     7.20846
_cell_angle_alpha  151.95074
_cell_angle_beta   151.95074
_cell_angle_gamma  40.08524
_cell_volume       82.66143
_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 0.75000 0.25000 0.50000 1.00000
  Li2 Li 0.25000 0.75000 0.50000 1.00000
  Li3 Li 0.59164 0.59164 0.00000 1.00000
  Li4 Li 0.40836 0.40836 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
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