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K2CdIn6

Alexandria ALEX

Alex-ID: agm005752516 · Space group: P-3m1 (#164)

Basic Information

Formula
K2CdIn6
Alex-ID
agm005752516
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
273.90
ų
Cell a
6.8777
Å
Cell b
6.8077
Å
Cell c
6.7787
Å
α angle
89.47
°
β angle
90.00
°
γ angle
120.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2CdIn6
K
2.00 · 22.2%
Cd
1.00 · 11.1%
In
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0395
eV/atom
Formation energy
-0.0702
eV/atom
Corrected total energy
-20.3772
eV
Raw total energy
-20.3772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0252
eV
DOS at Fermi level
5.3491
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_687_spg164

Decomposition

K17In41 K3Cd16 KIn4

Computed at

2023-07-08 06:44:35.885950

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: agm005752516).

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 agm005752516
data_agm005752516
_cell_length_a     6.87765
_cell_length_b     6.80774
_cell_length_c     6.77874
_cell_angle_alpha  89.46769
_cell_angle_beta   90.00000
_cell_angle_gamma  120.34027
_cell_volume       273.90387
_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 0.66540 0.33081 0.13787 1.00000
  K2 K 0.33460 0.66919 0.86213 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  In1 In 0.82610 0.18090 0.65892 1.00000
  In2 In 0.82407 0.64814 0.66805 1.00000
  In3 In 0.35479 0.18090 0.65892 1.00000
  In4 In 0.17390 0.81910 0.34108 1.00000
  In5 In 0.17593 0.35186 0.33195 1.00000
  In6 In 0.64521 0.81910 0.34108 1.00000
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