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K(Fe4Se3)2

Alexandria ALEX

Alex-ID: agm072863375 · Space group: R-3 (#148)

Basic Information

Formula
K(Fe4Se3)2
Alex-ID
agm072863375
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
303.44
ų
Cell a
6.8598
Å
Cell b
6.8598
Å
Cell c
6.8598
Å
α angle
100.71
°
β angle
100.71
°
γ angle
100.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(Fe4Se3)2
K
1.00 · 6.7%
Fe
8.00 · 53.3%
Se
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1378
eV/atom
Formation energy
-0.1874
eV/atom
Corrected total energy
-92.5579
eV
Raw total energy
-92.5579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0203
eV
DOS at Fermi level
10.6140
Total magnetisation
20.2554
μB

Additional Information

Prototype ID

AB6C8_104_spg148

Decomposition

FeSe K7(FeSe2)4 Fe

Computed at

2024-10-06 15:08:33.984803

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: agm072863375).

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 agm072863375
data_agm072863375
_cell_length_a     6.85976
_cell_length_b     6.85976
_cell_length_c     6.85976
_cell_angle_alpha  100.70549
_cell_angle_beta   100.70549
_cell_angle_gamma  100.70549
_cell_volume       303.43792
_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 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.37569 0.37569 0.37569 1.00000
  Fe2 Fe 0.62431 0.62431 0.62431 1.00000
  Fe3 Fe 0.20757 0.56224 0.61158 1.00000
  Fe4 Fe 0.61158 0.20757 0.56224 1.00000
  Fe5 Fe 0.56224 0.61158 0.20757 1.00000
  Fe6 Fe 0.79243 0.43776 0.38842 1.00000
  Fe7 Fe 0.38842 0.79243 0.43776 1.00000
  Fe8 Fe 0.43776 0.38842 0.79243 1.00000
  Se1 Se 0.52395 0.24886 0.08875 1.00000
  Se2 Se 0.08875 0.52395 0.24886 1.00000
  Se3 Se 0.24886 0.08875 0.52395 1.00000
  Se4 Se 0.47605 0.75114 0.91125 1.00000
  Se5 Se 0.91125 0.47605 0.75114 1.00000
  Se6 Se 0.75114 0.91125 0.47605 1.00000
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