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LiFe

Alexandria ALEX

Alex-ID: agm005498991 · Space group: P2_13 (#198)

Basic Information

Formula
LiFe
Alex-ID
agm005498991
Elements
2
Sites
8
Space group
P2_13 (#198)
Crystal system
cubic
Volume
100.89
ų
Cell a
4.6553
Å
Cell b
4.6553
Å
Cell c
4.6553
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiFe
Li
4.00 · 50.0%
Fe
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5304
eV/atom
Formation energy
0.5304
eV/atom
Corrected total energy
-37.2631
eV
Raw total energy
-37.2631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6871
Total magnetisation
10.5626
μB

Additional Information

Prototype ID

AB_9_spg198

Decomposition

Fe Li

Computed at

2023-03-19 00:53:27.193415

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: agm005498991).

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 agm005498991
data_agm005498991
_cell_length_a     4.65534
_cell_length_b     4.65534
_cell_length_c     4.65534
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       100.89110
_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 0.40321 0.90321 0.59679 1.00000
  Li2 Li 0.09679 0.09679 0.09679 1.00000
  Li3 Li 0.59679 0.40321 0.90321 1.00000
  Li4 Li 0.90321 0.59679 0.40321 1.00000
  Fe1 Fe 0.09910 0.59910 0.90090 1.00000
  Fe2 Fe 0.40090 0.40090 0.40090 1.00000
  Fe3 Fe 0.90090 0.09910 0.59910 1.00000
  Fe4 Fe 0.59910 0.90090 0.09910 1.00000
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