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Li2Fe3S4

Alexandria ALEX

Alex-ID: agm005223402 · Space group: C2/c (#15)

Basic Information

Formula
Li2Fe3S4
Alex-ID
agm005223402
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
271.06
ų
Cell a
6.7613
Å
Cell b
6.7613
Å
Cell c
5.9342
Å
α angle
88.39
°
β angle
88.39
°
γ angle
89.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Fe3S4
Li
4.00 · 22.2%
Fe
6.00 · 33.3%
S
8.00 · 44.4%

Energy & Stability

Energy above hull
0.2513
eV/atom
Formation energy
-0.8322
eV/atom
Corrected total energy
-106.4303
eV
Raw total energy
-101.1227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
11.5318
Total magnetisation
15.3098
μB

Additional Information

Prototype ID

A2B3C4_212_spg15

Decomposition

FeS Li2S

Computed at

2023-05-07 14:17:41.331249

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: agm005223402).

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 agm005223402
data_agm005223402
_cell_length_a     6.76134
_cell_length_b     6.76134
_cell_length_c     5.93420
_cell_angle_alpha  88.39182
_cell_angle_beta   88.39182
_cell_angle_gamma  89.41498
_cell_volume       271.06077
_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 0.73045 0.51303 0.39133 1.00000
  Li2 Li 0.51303 0.73045 0.89133 1.00000
  Li3 Li 0.48697 0.26955 0.10867 1.00000
  Li4 Li 0.26955 0.48697 0.60867 1.00000
  Fe1 Fe 0.99486 0.21724 0.08324 1.00000
  Fe2 Fe 0.21724 0.99486 0.58324 1.00000
  Fe3 Fe 0.21591 0.78409 0.25000 1.00000
  Fe4 Fe 0.78409 0.21591 0.75000 1.00000
  Fe5 Fe 0.78276 0.00514 0.41676 1.00000
  Fe6 Fe 0.00514 0.78276 0.91676 1.00000
  S1 S 0.77692 0.48201 0.97519 1.00000
  S2 S 0.48201 0.77692 0.47519 1.00000
  S3 S 0.25183 0.01189 0.96965 1.00000
  S4 S 0.01189 0.25183 0.46965 1.00000
  S5 S 0.98811 0.74817 0.53035 1.00000
  S6 S 0.74817 0.98811 0.03035 1.00000
  S7 S 0.51799 0.22308 0.52481 1.00000
  S8 S 0.22308 0.51799 0.02481 1.00000
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