Navigation

HEAS Data Platform · Materials Science Database

Li2FeS2

Alexandria ALEX

Alex-ID: agm005507110 · Space group: Ibam (#72)

Basic Information

Formula
Li2FeS2
Alex-ID
agm005507110
Elements
3
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
150.54
ų
Cell a
6.3648
Å
Cell b
6.3648
Å
Cell c
6.3648
Å
α angle
132.97
°
β angle
124.99
°
γ angle
75.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2FeS2
Li
4.00 · 40.0%
Fe
2.00 · 20.0%
S
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1817
eV/atom
Formation energy
-1.0912
eV/atom
Corrected total energy
-52.0021
eV
Raw total energy
-49.3483
eV

Electronic Structure

Indirect band gap
0.1289
eV
Direct band gap
0.1289
eV
DOS at Fermi level
3.0363
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2_30_spg72

Decomposition

FeS Li2S

Computed at

2023-03-20 06:57:56.746112

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: agm005507110).

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 agm005507110
data_agm005507110
_cell_length_a     6.36480
_cell_length_b     6.36480
_cell_length_c     6.36480
_cell_angle_alpha  132.97413
_cell_angle_beta   124.98757
_cell_angle_gamma  75.22246
_cell_volume       150.54087
_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 0.21479 0.86677 0.34802 1.00000
  Li2 Li 0.51875 0.36677 0.15198 1.00000
  Li3 Li 0.48125 0.63323 0.84802 1.00000
  Li4 Li 0.78521 0.13323 0.65198 1.00000
  Fe1 Fe 0.00000 0.75000 0.75000 1.00000
  Fe2 Fe 0.00000 0.25000 0.25000 1.00000
  S1 S 0.10415 0.38125 0.72290 1.00000
  S2 S 0.34165 0.11875 0.22290 1.00000
  S3 S 0.65835 0.88125 0.77710 1.00000
  S4 S 0.89585 0.61875 0.27710 1.00000
Get direct link