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KGa2CuI8

Alexandria ALEX

Alex-ID: agm004875790 · Space group: P-3 (#147)

Basic Information

Formula
KGa2CuI8
Alex-ID
agm004875790
Elements
4
Sites
12
Space group
P-3 (#147)
Crystal system
trigonal
Volume
491.25
ų
Cell a
7.4085
Å
Cell b
7.4085
Å
Cell c
10.3350
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KGa2CuI8
K
1.00 · 8.3%
Ga
2.00 · 16.7%
Cu
1.00 · 8.3%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0691
eV/atom
Formation energy
-0.5544
eV/atom
Corrected total energy
-30.3748
eV
Raw total energy
-30.3748
eV

Electronic Structure

Indirect band gap
1.3064
eV
Direct band gap
1.3136
eV
DOS at Fermi level
-0.0070
Total magnetisation
-0.0019
μB

Additional Information

Prototype ID

ABC2D8_320_spg147

Decomposition

GaCuI4 KGaI4

Computed at

2023-01-01 22:26:01.934753

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: agm004875790).

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 agm004875790
data_agm004875790
_cell_length_a     7.40848
_cell_length_b     7.40848
_cell_length_c     10.33499
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       491.24540
_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
  Ga1 Ga 0.66667 0.33333 0.25595 1.00000
  Ga2 Ga 0.33333 0.66667 0.74405 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  I1 I 0.33333 0.66667 0.99431 1.00000
  I2 I 0.31561 0.30340 0.33149 1.00000
  I3 I 0.69660 0.01221 0.33149 1.00000
  I4 I 0.66667 0.33333 0.00569 1.00000
  I5 I 0.30340 0.98779 0.66851 1.00000
  I6 I 0.68439 0.69660 0.66851 1.00000
  I7 I 0.01221 0.31561 0.66851 1.00000
  I8 I 0.98779 0.68439 0.33149 1.00000
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