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K4CdIn2

Alexandria ALEX

Alex-ID: agm096130171 · Space group: Cm (#8)

Basic Information

Formula
K4CdIn2
Alex-ID
agm096130171
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
305.14
ų
Cell a
5.4431
Å
Cell b
7.0503
Å
Cell c
9.0311
Å
α angle
106.06
°
β angle
89.99
°
γ angle
67.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4CdIn2
K
4.00 · 57.1%
Cd
1.00 · 14.3%
In
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0486
eV/atom
Formation energy
-0.0420
eV/atom
Corrected total energy
-11.1654
eV
Raw total energy
-11.1654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1293
eV
DOS at Fermi level
2.6897
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_925_spg44

Decomposition

K2Cd3 K8In11 K

Computed at

2025-04-10 21:07:10

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: agm096130171).

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 agm096130171
data_agm096130171
_cell_length_a     5.44313
_cell_length_b     7.05034
_cell_length_c     9.03107
_cell_angle_alpha  106.06037
_cell_angle_beta   89.99378
_cell_angle_gamma  67.35302
_cell_volume       305.13959
_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 0.10689 0.57236 0.18883 1.00000
  K2 K 0.42498 0.93570 0.61063 1.00000
  K3 K 0.78730 0.21032 0.33287 1.00000
  K4 K 0.69193 0.40093 0.82911 1.00000
  Cd1 Cd 0.41078 0.96535 0.03772 1.00000
  In1 In 0.96262 0.86194 0.90513 1.00000
  In2 In 0.11551 0.55340 0.59571 1.00000
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