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LiFe

Alexandria ALEX

Alex-ID: agm004465124 · Space group: P6_3/m (#176)

Basic Information

Formula
LiFe
Alex-ID
agm004465124
Elements
2
Sites
12
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
165.41
ų
Cell a
8.8684
Å
Cell b
8.8684
Å
Cell c
2.4285
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiFe
Li
6.00 · 50.0%
Fe
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3873
eV/atom
Formation energy
0.3873
eV/atom
Corrected total energy
-57.6117
eV
Raw total energy
-57.6117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8732
Total magnetisation
14.7054
μB

Additional Information

Prototype ID

AB_2182_spg176

Decomposition

Fe Li

Computed at

2022-05-30 08:14:44.067027

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: agm004465124).

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 agm004465124
data_agm004465124
_cell_length_a     8.86839
_cell_length_b     8.86839
_cell_length_c     2.42853
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       165.41073
_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 0.76971 0.06887 0.25000 1.00000
  Li2 Li 0.70084 0.76971 0.75000 1.00000
  Li3 Li 0.93113 0.70084 0.25000 1.00000
  Li4 Li 0.23029 0.93113 0.75000 1.00000
  Li5 Li 0.29916 0.23029 0.25000 1.00000
  Li6 Li 0.06887 0.29916 0.75000 1.00000
  Fe1 Fe 0.85229 0.39465 0.25000 1.00000
  Fe2 Fe 0.45764 0.85229 0.75000 1.00000
  Fe3 Fe 0.60535 0.45764 0.25000 1.00000
  Fe4 Fe 0.14771 0.60535 0.75000 1.00000
  Fe5 Fe 0.54236 0.14771 0.25000 1.00000
  Fe6 Fe 0.39465 0.54236 0.75000 1.00000
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