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Li2Fe2S3

Alexandria ALEX

Alex-ID: agm005245698 · Space group: P2_1/c (#14)

Basic Information

Formula
Li2Fe2S3
Alex-ID
agm005245698
Elements
3
Sites
14
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
252.66
ų
Cell a
6.1971
Å
Cell b
6.1180
Å
Cell c
7.3062
Å
α angle
65.80
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Fe2S3
Li
4.00 · 28.6%
Fe
4.00 · 28.6%
S
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2535
eV/atom
Formation energy
-0.8976
eV/atom
Corrected total energy
-78.8375
eV
Raw total energy
-74.8568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0264
eV
DOS at Fermi level
7.0561
Total magnetisation
15.5896
μB

Additional Information

Prototype ID

A2B2C3_47_spg14

Decomposition

FeS Li2S

Computed at

2023-05-06 16:04:27.232444

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: agm005245698).

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 agm005245698
data_agm005245698
_cell_length_a     6.19705
_cell_length_b     6.11802
_cell_length_c     7.30616
_cell_angle_alpha  65.79966
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       252.65965
_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 0.39509 0.23623 0.35857 1.00000
  Li2 Li 0.89509 0.26377 0.64143 1.00000
  Li3 Li 0.10491 0.73623 0.35857 1.00000
  Li4 Li 0.60491 0.76377 0.64143 1.00000
  Fe1 Fe 0.63975 0.85296 0.02171 1.00000
  Fe2 Fe 0.86025 0.35296 0.02171 1.00000
  Fe3 Fe 0.13975 0.64704 0.97829 1.00000
  Fe4 Fe 0.36025 0.14704 0.97829 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.00000 0.00000 0.00000 1.00000
  S3 S 0.01944 0.36779 0.30009 1.00000
  S4 S 0.51944 0.13221 0.69991 1.00000
  S5 S 0.48056 0.86779 0.30009 1.00000
  S6 S 0.98056 0.63221 0.69991 1.00000
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