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KCd3In2

Alexandria ALEX

Alex-ID: agm005670004 · Space group: Immm (#71)

Basic Information

Formula
KCd3In2
Alex-ID
agm005670004
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
343.89
ų
Cell a
4.9623
Å
Cell b
9.2818
Å
Cell c
9.2811
Å
α angle
57.44
°
β angle
74.84
°
γ angle
74.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCd3In2
K
2.00 · 16.7%
Cd
6.00 · 50.0%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0741
eV/atom
Formation energy
-0.0193
eV/atom
Corrected total energy
-19.0565
eV
Raw total energy
-19.0565
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0283
eV
DOS at Fermi level
5.9826
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_848_spg71

Decomposition

KCd11 K3Cd16 KIn4

Computed at

2023-08-29 15:55:26.993976

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: agm005670004).

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 agm005670004
data_agm005670004
_cell_length_a     4.96233
_cell_length_b     9.28181
_cell_length_c     9.28109
_cell_angle_alpha  57.43859
_cell_angle_beta   74.83696
_cell_angle_gamma  74.83737
_cell_volume       343.88968
_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 0.86541 0.13481 0.13510 1.00000
  K2 K 0.13459 0.86519 0.86490 1.00000
  Cd1 Cd 0.32461 0.47301 0.87735 1.00000
  Cd2 Cd 0.99993 0.33970 0.66042 1.00000
  Cd3 Cd 0.67524 0.12303 0.52697 1.00000
  Cd4 Cd 0.32476 0.87697 0.47303 1.00000
  Cd5 Cd 0.00007 0.66030 0.33958 1.00000
  Cd6 Cd 0.67539 0.52699 0.12265 1.00000
  In1 In 0.49993 0.16684 0.83329 1.00000
  In2 In 0.50007 0.83316 0.16671 1.00000
  In3 In 0.81595 0.68368 0.68368 1.00000
  In4 In 0.18405 0.31632 0.31632 1.00000
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