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KFe2CuI8

Alexandria ALEX

Alex-ID: agm004882772 · Space group: P-3 (#147)

Basic Information

Formula
KFe2CuI8
Alex-ID
agm004882772
Elements
4
Sites
12
Space group
P-3 (#147)
Crystal system
trigonal
Volume
468.63
ų
Cell a
7.2659
Å
Cell b
7.2659
Å
Cell c
10.2499
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KFe2CuI8
K
1.00 · 8.3%
Fe
2.00 · 16.7%
Cu
1.00 · 8.3%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0488
eV/atom
Formation energy
-0.3450
eV/atom
Corrected total energy
-38.7285
eV
Raw total energy
-38.7285
eV

Electronic Structure

Indirect band gap
0.2080
eV
Direct band gap
0.2715
eV
DOS at Fermi level
2.0963
Total magnetisation
10.0799
μB

Additional Information

Prototype ID

ABC2D8_320_spg147

Decomposition

KFeI4 FeCuI4

Computed at

2023-01-01 22:25:58.790743

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: agm004882772).

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 agm004882772
data_agm004882772
_cell_length_a     7.26586
_cell_length_b     7.26586
_cell_length_c     10.24993
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       468.62540
_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 0.66667 0.33333 0.25777 1.00000
  Fe2 Fe 0.33333 0.66667 0.74223 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  I1 I 0.33333 0.66667 0.99117 1.00000
  I2 I 0.31971 0.31330 0.33421 1.00000
  I3 I 0.68670 0.00641 0.33421 1.00000
  I4 I 0.66667 0.33333 0.00883 1.00000
  I5 I 0.31330 0.99359 0.66579 1.00000
  I6 I 0.68029 0.68670 0.66579 1.00000
  I7 I 0.00641 0.31971 0.66579 1.00000
  I8 I 0.99359 0.68029 0.33421 1.00000
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