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K2FeCoSe4

Alexandria ALEX

Alex-ID: agm017234940 · Space group: Fddd (#70)

Basic Information

Formula
K2FeCoSe4
Alex-ID
agm017234940
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
437.57
ų
Cell a
7.2832
Å
Cell b
7.2832
Å
Cell c
12.0194
Å
α angle
84.91
°
β angle
95.09
°
γ angle
44.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2FeCoSe4
K
4.00 · 25.0%
Fe
2.00 · 12.5%
Co
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-0.6621
eV/atom
Corrected total energy
-74.1002
eV
Raw total energy
-74.1002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
10.0156
Total magnetisation
2.4031
μB

Additional Information

Prototype ID

ABC2D4_489_spg70

Decomposition

K2FeCoSe4

Computed at

2025-01-22 17:22:19

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: agm017234940).

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 agm017234940
data_agm017234940
_cell_length_a     7.28316
_cell_length_b     7.28316
_cell_length_c     12.01938
_cell_angle_alpha  84.91115
_cell_angle_beta   95.08885
_cell_angle_gamma  44.88108
_cell_volume       437.57323
_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 0.69368 0.05605 0.88784 1.00000
  K2 K 0.05605 0.69368 0.61216 1.00000
  K3 K 0.30632 0.94395 0.11216 1.00000
  K4 K 0.94395 0.30632 0.38784 1.00000
  Fe1 Fe 0.62452 0.62452 0.75000 1.00000
  Fe2 Fe 0.37548 0.37548 0.25000 1.00000
  Co1 Co 0.12463 0.12463 0.75000 1.00000
  Co2 Co 0.87537 0.87537 0.25000 1.00000
  Se1 Se 0.58460 0.96849 0.36235 1.00000
  Se2 Se 0.66976 0.27884 0.13764 1.00000
  Se3 Se 0.96849 0.58460 0.13765 1.00000
  Se4 Se 0.27884 0.66976 0.36236 1.00000
  Se5 Se 0.41540 0.03151 0.63765 1.00000
  Se6 Se 0.33024 0.72116 0.86236 1.00000
  Se7 Se 0.03151 0.41540 0.86235 1.00000
  Se8 Se 0.72116 0.33024 0.63764 1.00000
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