K5(FeS3)2

Alexandria ALEX

Alex-ID: agm008489934 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

K5(FeS3)2

Alex-ID

agm008489934

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

778.51

Å³

Cell a

7.4298

Cell b

7.4298

Cell c

16.0243

α angle

79.89

β angle

100.11

γ angle

115.89

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K5(FeS3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0002

eV/atom

Formation energy

-1.1886

eV/atom

Corrected total energy

-125.3067

Raw total energy

-117.3452

Electronic Structure

Indirect band gap

0.0034

Direct band gap

0.0034

DOS at Fermi level

5.3899

Total magnetisation

14.0423

μB

Additional Information

Prototype ID

A2B5C6_3_spg15

Decomposition

K3FeS3 FeS2 KS

Computed at

2024-12-23 22:22:44

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: agm008489934).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008489934
data_agm008489934
_cell_length_a     7.42978
_cell_length_b     7.42978
_cell_length_c     16.02429
_cell_angle_alpha  79.88842
_cell_angle_beta   100.11158
_cell_angle_gamma  115.89215
_cell_volume       778.51301
_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 0.31933 0.21344 0.99706 1.00000
  K2 K 0.21344 0.31933 0.50294 1.00000
  K3 K 0.68067 0.78656 0.00294 1.00000
  K4 K 0.78656 0.68067 0.49706 1.00000
  K5 K 0.24795 0.93167 0.72433 1.00000
  K6 K 0.93167 0.24795 0.77567 1.00000
  K7 K 0.75205 0.06833 0.27567 1.00000
  K8 K 0.06833 0.75205 0.22433 1.00000
  K9 K 0.62875 0.62875 0.75000 1.00000
  K10 K 0.37125 0.37125 0.25000 1.00000
  Fe1 Fe 0.62834 0.08435 0.56881 1.00000
  Fe2 Fe 0.08435 0.62834 0.93119 1.00000
  Fe3 Fe 0.37166 0.91565 0.43119 1.00000
  Fe4 Fe 0.91565 0.37166 0.06881 1.00000
  S1 S 0.88249 0.01145 0.62264 1.00000
  S2 S 0.01145 0.88249 0.87736 1.00000
  S3 S 0.11751 0.98855 0.37736 1.00000
  S4 S 0.98855 0.11751 0.12264 1.00000
  S5 S 0.59537 0.30033 0.63719 1.00000
  S6 S 0.30033 0.59537 0.86281 1.00000
  S7 S 0.40463 0.69967 0.36281 1.00000
  S8 S 0.69967 0.40463 0.13719 1.00000
  S9 S 0.36407 0.79040 0.56629 1.00000
  S10 S 0.79040 0.36407 0.93371 1.00000
  S11 S 0.63593 0.20960 0.43371 1.00000
  S12 S 0.20960 0.63593 0.06629 1.00000

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