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K2Fe

Alexandria ALEX

Alex-ID: agm005482149 · Space group: Cmcm (#63)

Basic Information

Formula
K2Fe
Alex-ID
agm005482149
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
246.32
ų
Cell a
9.6090
Å
Cell b
9.6090
Å
Cell c
6.3952
Å
α angle
90.00
°
β angle
90.00
°
γ angle
155.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Fe
K
4.00 · 66.7%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
1.0511
eV/atom
Formation energy
1.0511
eV/atom
Corrected total energy
-15.0276
eV
Raw total energy
-15.0276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
6.4658
Total magnetisation
5.8790
μB

Additional Information

Prototype ID

AB2_3_spg63

Decomposition

Fe K

Computed at

2023-03-21 07:56:33.739148

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: agm005482149).

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 agm005482149
data_agm005482149
_cell_length_a     9.60896
_cell_length_b     9.60896
_cell_length_c     6.39518
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  155.34467
_cell_volume       246.32409
_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 0.94372 0.05628 0.75000 1.00000
  K2 K 0.25315 0.74685 0.75000 1.00000
  K3 K 0.74685 0.25315 0.25000 1.00000
  K4 K 0.05628 0.94372 0.25000 1.00000
  Fe1 Fe 0.60434 0.39566 0.75000 1.00000
  Fe2 Fe 0.39566 0.60434 0.25000 1.00000
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