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K6CuI8

Alexandria ALEX

Alex-ID: agm072915862 · Space group: R-3 (#148)

Basic Information

Formula
K6CuI8
Alex-ID
agm072915862
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
942.29
ų
Cell a
10.2231
Å
Cell b
10.2231
Å
Cell c
10.2231
Å
α angle
104.59
°
β angle
104.59
°
γ angle
104.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6CuI8
K
6.00 · 40.0%
Cu
1.00 · 6.7%
I
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1464
eV/atom
Formation energy
-1.0632
eV/atom
Corrected total energy
-39.1227
eV
Raw total energy
-39.1227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.4772
Total magnetisation
0.8690
μB

Additional Information

Prototype ID

AB6C8_104_spg148

Decomposition

KI3 Cu3I4 KI

Computed at

2024-10-06 15:14:54.140638

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: agm072915862).

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 agm072915862
data_agm072915862
_cell_length_a     10.22313
_cell_length_b     10.22313
_cell_length_c     10.22313
_cell_angle_alpha  104.58611
_cell_angle_beta   104.58611
_cell_angle_gamma  104.58611
_cell_volume       942.28857
_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 0.45395 0.85624 0.64271 1.00000
  K2 K 0.85624 0.64271 0.45395 1.00000
  K3 K 0.64271 0.45395 0.85624 1.00000
  K4 K 0.54605 0.14376 0.35729 1.00000
  K5 K 0.14376 0.35729 0.54605 1.00000
  K6 K 0.35729 0.54605 0.14376 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  I1 I 0.80800 0.80800 0.80800 1.00000
  I2 I 0.19200 0.19200 0.19200 1.00000
  I3 I 0.85065 0.39517 0.64051 1.00000
  I4 I 0.39517 0.64051 0.85065 1.00000
  I5 I 0.64051 0.85065 0.39517 1.00000
  I6 I 0.14935 0.60483 0.35949 1.00000
  I7 I 0.60483 0.35949 0.14935 1.00000
  I8 I 0.35949 0.14935 0.60483 1.00000
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