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K4FeS8

Alexandria ALEX

Alex-ID: agm097844556 · Space group: Pm (#6)

Basic Information

Formula
K4FeS8
Alex-ID
agm097844556
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
372.29
ų
Cell a
4.4665
Å
Cell b
9.5086
Å
Cell c
9.7519
Å
α angle
115.99
°
β angle
90.11
°
γ angle
89.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4FeS8
K
4.00 · 30.8%
Fe
1.00 · 7.7%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1434
eV/atom
Formation energy
-0.9926
eV/atom
Corrected total energy
-58.7948
eV
Raw total energy
-53.4871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
8.6738
Total magnetisation
2.8709
μB

Additional Information

Prototype ID

AB4C8_1419_spg6

Decomposition

K2S3 FeS2

Computed at

2025-06-19 13:24:27

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: agm097844556).

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 agm097844556
data_agm097844556
_cell_length_a     4.46649
_cell_length_b     9.50860
_cell_length_c     9.75187
_cell_angle_alpha  115.98687
_cell_angle_beta   90.11394
_cell_angle_gamma  89.91965
_cell_volume       372.28723
_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
  K1 K 0.99866 0.01546 0.76014 1.00000
  K2 K 0.00078 0.92586 0.32826 1.00000
  K3 K 0.00019 0.47477 0.00874 1.00000
  K4 K 0.99953 0.50535 0.51400 1.00000
  Fe1 Fe 0.49990 0.03717 0.08379 1.00000
  S1 S 0.50082 0.17030 0.52346 1.00000
  S2 S 0.49958 0.21552 0.00975 1.00000
  S3 S 0.50083 0.67807 0.29148 1.00000
  S4 S 0.49977 0.82450 0.86526 1.00000
  S5 S 0.50021 0.21819 0.32587 1.00000
  S6 S 0.50085 0.38679 0.70206 1.00000
  S7 S 0.50003 0.78579 0.06175 1.00000
  S8 S 0.49885 0.76222 0.52543 1.00000
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