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Li6FeS4

Alexandria ALEX

Alex-ID: agm005287743 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Li6FeS4
Alex-ID
agm005287743
Elements
3
Sites
22
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
356.98
ų
Cell a
8.0859
Å
Cell b
8.0859
Å
Cell c
6.3046
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6FeS4
Li
12.00 · 54.5%
Fe
2.00 · 9.1%
S
8.00 · 36.4%

Energy & Stability

Energy above hull
0.1160
eV/atom
Formation energy
-1.3117
eV/atom
Corrected total energy
-101.7689
eV
Raw total energy
-96.4612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9528
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB4C6_278_spg186

Decomposition

FeS Li2S

Computed at

2023-05-08 23:38:04.921697

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: agm005287743).

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 agm005287743
data_agm005287743
_cell_length_a     8.08591
_cell_length_b     8.08591
_cell_length_c     6.30459
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       356.98095
_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 0.15154 0.84846 0.52727 1.00000
  Li2 Li 0.07781 0.53890 0.88395 1.00000
  Li3 Li 0.46110 0.92219 0.88395 1.00000
  Li4 Li 0.15154 0.30308 0.52727 1.00000
  Li5 Li 0.46110 0.53890 0.88395 1.00000
  Li6 Li 0.30308 0.15154 0.02727 1.00000
  Li7 Li 0.69692 0.84846 0.52727 1.00000
  Li8 Li 0.53890 0.46110 0.38395 1.00000
  Li9 Li 0.84846 0.69692 0.02727 1.00000
  Li10 Li 0.53890 0.07781 0.38395 1.00000
  Li11 Li 0.92219 0.46110 0.38395 1.00000
  Li12 Li 0.84846 0.15154 0.02727 1.00000
  Fe1 Fe 0.33333 0.66667 0.25415 1.00000
  Fe2 Fe 0.66667 0.33333 0.75415 1.00000
  S1 S 0.17805 0.82195 0.13475 1.00000
  S2 S 0.33333 0.66667 0.61921 1.00000
  S3 S 0.17805 0.35610 0.13475 1.00000
  S4 S 0.64390 0.82195 0.13475 1.00000
  S5 S 0.35610 0.17805 0.63475 1.00000
  S6 S 0.82195 0.64390 0.63475 1.00000
  S7 S 0.66667 0.33333 0.11921 1.00000
  S8 S 0.82195 0.17805 0.63475 1.00000
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