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Li6FeS4

Alexandria ALEX

Alex-ID: agm005508671 · Space group: Imm2 (#44)

Basic Information

Formula
Li6FeS4
Alex-ID
agm005508671
Elements
3
Sites
11
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
166.91
ų
Cell a
7.3814
Å
Cell b
7.3814
Å
Cell c
7.3814
Å
α angle
150.44
°
β angle
121.72
°
γ angle
66.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6FeS4
Li
6.00 · 54.5%
Fe
1.00 · 9.1%
S
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1428
eV/atom
Formation energy
-1.2849
eV/atom
Corrected total energy
-50.5896
eV
Raw total energy
-47.9357
eV

Electronic Structure

Indirect band gap
0.0164
eV
Direct band gap
0.0823
eV
DOS at Fermi level
4.2706
Total magnetisation
4.0007
μB

Additional Information

Prototype ID

AB4C6_6_spg44

Decomposition

FeS Li2S

Computed at

2023-03-15 10:33:45.189938

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: agm005508671).

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 agm005508671
data_agm005508671
_cell_length_a     7.38137
_cell_length_b     7.38137
_cell_length_c     7.38137
_cell_angle_alpha  150.44290
_cell_angle_beta   121.72380
_cell_angle_gamma  66.69101
_cell_volume       166.91216
_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 0.42253 0.12312 0.29942 1.00000
  Li2 Li 0.83911 0.36660 0.47251 1.00000
  Li3 Li 0.38260 0.30792 0.07469 1.00000
  Li4 Li 0.76677 0.69208 0.07469 1.00000
  Li5 Li 0.10592 0.63340 0.47251 1.00000
  Li6 Li 0.17630 0.87688 0.29942 1.00000
  Fe1 Fe 0.71475 0.00000 0.71475 1.00000
  S1 S 0.03434 0.00000 0.03434 1.00000
  S2 S 0.51624 0.75953 0.75671 1.00000
  S3 S 0.99718 0.24047 0.75671 1.00000
  S4 S 0.52544 0.50000 0.02544 1.00000
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