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K3(FeSe2)2

Alexandria ALEX

Alex-ID: agm005642115 · Space group: C2/c (#15)

Basic Information

Formula
K3(FeSe2)2
Alex-ID
agm005642115
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
533.52
ų
Cell a
7.1457
Å
Cell b
8.8631
Å
Cell c
8.8631
Å
α angle
72.54
°
β angle
93.93
°
γ angle
93.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(FeSe2)2
K
6.00 · 33.3%
Fe
4.00 · 22.2%
Se
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
-0.7352
eV/atom
Corrected total energy
-81.6232
eV
Raw total energy
-81.6232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
6.2092
Total magnetisation
17.7353
μB

Additional Information

Prototype ID

A2B3C4_14_spg15

Decomposition

K7(FeSe2)4 FeSe2

Computed at

2023-06-27 06:20:17.552686

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: agm005642115).

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 agm005642115
data_agm005642115
_cell_length_a     7.14572
_cell_length_b     8.86306
_cell_length_c     8.86306
_cell_angle_alpha  72.53983
_cell_angle_beta   93.92946
_cell_angle_gamma  93.92945
_cell_volume       533.52359
_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 0.05213 0.25480 0.98872 1.00000
  K2 K 0.44787 0.01128 0.74520 1.00000
  K3 K 0.94787 0.74520 0.01128 1.00000
  K4 K 0.55213 0.98872 0.25480 1.00000
  K5 K 0.75000 0.41025 0.58975 1.00000
  K6 K 0.25000 0.58975 0.41025 1.00000
  Fe1 Fe 0.55643 0.41349 0.15464 1.00000
  Fe2 Fe 0.94357 0.84536 0.58651 1.00000
  Fe3 Fe 0.44357 0.58651 0.84536 1.00000
  Fe4 Fe 0.05643 0.15464 0.41349 1.00000
  Se1 Se 0.51821 0.30625 0.92974 1.00000
  Se2 Se 0.98179 0.07026 0.69375 1.00000
  Se3 Se 0.48179 0.69375 0.07026 1.00000
  Se4 Se 0.01821 0.92974 0.30625 1.00000
  Se5 Se 0.88795 0.38850 0.25712 1.00000
  Se6 Se 0.61205 0.74288 0.61150 1.00000
  Se7 Se 0.11205 0.61150 0.74288 1.00000
  Se8 Se 0.38795 0.25712 0.38850 1.00000
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