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LiFe

Alexandria ALEX

Alex-ID: agm005463791 · Space group: Cm (#8)

Basic Information

Formula
LiFe
Alex-ID
agm005463791
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
75.16
ų
Cell a
5.2949
Å
Cell b
5.2949
Å
Cell c
6.2045
Å
α angle
78.21
°
β angle
78.21
°
γ angle
26.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiFe
Li
3.00 · 50.0%
Fe
3.00 · 50.0%

Energy & Stability

Energy above hull
0.2689
eV/atom
Formation energy
0.2689
eV/atom
Corrected total energy
-29.5164
eV
Raw total energy
-29.5164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
4.9352
Total magnetisation
6.4184
μB

Additional Information

Prototype ID

AB_37_spg8

Decomposition

Fe Li

Computed at

2023-03-22 21:19:14.541490

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: agm005463791).

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 agm005463791
data_agm005463791
_cell_length_a     5.29489
_cell_length_b     5.29489
_cell_length_c     6.20452
_cell_angle_alpha  78.20918
_cell_angle_beta   78.20918
_cell_angle_gamma  26.22601
_cell_volume       75.15932
_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 0.33912 0.33912 0.31485 1.00000
  Li2 Li 0.93371 0.93371 0.62651 1.00000
  Li3 Li 0.27562 0.27562 0.95537 1.00000
  Fe1 Fe 0.02813 0.02813 0.98954 1.00000
  Fe2 Fe 0.65376 0.65376 0.65271 1.00000
  Fe3 Fe 0.60300 0.60300 0.29434 1.00000
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