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Li2Fe

Alexandria ALEX

Alex-ID: agm005445020 · Space group: C2/m (#12)

Basic Information

Formula
Li2Fe
Alex-ID
agm005445020
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
87.29
ų
Cell a
4.5016
Å
Cell b
4.5016
Å
Cell c
8.7040
Å
α angle
66.55
°
β angle
66.55
°
γ angle
32.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Fe
Li
4.00 · 66.7%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2261
eV/atom
Formation energy
0.2261
eV/atom
Corrected total energy
-23.2239
eV
Raw total energy
-23.2239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
5.1725
Total magnetisation
4.9409
μB

Additional Information

Prototype ID

AB2_382_spg12

Decomposition

Fe Li

Computed at

2023-03-21 09:32:18.860500

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: agm005445020).

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 agm005445020
data_agm005445020
_cell_length_a     4.50156
_cell_length_b     4.50156
_cell_length_c     8.70403
_cell_angle_alpha  66.55251
_cell_angle_beta   66.55251
_cell_angle_gamma  32.95188
_cell_volume       87.28937
_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 0.99926 0.99926 0.77103 1.00000
  Li2 Li 0.67485 0.67485 0.39048 1.00000
  Li3 Li 0.00074 0.00074 0.22897 1.00000
  Li4 Li 0.32515 0.32515 0.60952 1.00000
  Fe1 Fe 0.33747 0.33747 0.05830 1.00000
  Fe2 Fe 0.66253 0.66253 0.94170 1.00000
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