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Li3Fe2

Alexandria ALEX

Alex-ID: agm005505870 · Space group: Fdd2 (#43)

Basic Information

Formula
Li3Fe2
Alex-ID
agm005505870
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
135.23
ų
Cell a
13.1610
Å
Cell b
12.3903
Å
Cell c
4.7476
Å
α angle
88.61
°
β angle
70.25
°
γ angle
21.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Fe2
Li
6.00 · 60.0%
Fe
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2971
eV/atom
Formation energy
0.2971
eV/atom
Corrected total energy
-42.3623
eV
Raw total energy
-42.3623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
6.4893
Total magnetisation
9.0691
μB

Additional Information

Prototype ID

A2B3_675_spg43

Decomposition

Fe Li

Computed at

2023-03-20 23:13:32.233822

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: agm005505870).

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 agm005505870
data_agm005505870
_cell_length_a     13.16100
_cell_length_b     12.39031
_cell_length_c     4.74756
_cell_angle_alpha  88.61325
_cell_angle_beta   70.24823
_cell_angle_gamma  21.13852
_cell_volume       135.23401
_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 0.50377 0.69944 0.47678 1.00000
  Li2 Li 0.32001 0.47678 0.69944 1.00000
  Li3 Li 0.55056 0.74623 0.92999 1.00000
  Li4 Li 0.77322 0.92999 0.74623 1.00000
  Li5 Li 0.98084 0.01916 0.01916 1.00000
  Li6 Li 0.23084 0.26916 0.26916 1.00000
  Fe1 Fe 0.88565 0.20229 0.60233 1.00000
  Fe2 Fe 0.30973 0.60233 0.20229 1.00000
  Fe3 Fe 0.04771 0.36435 0.94027 1.00000
  Fe4 Fe 0.64767 0.94027 0.36435 1.00000
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