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KCdIn

Alexandria ALEX

Alex-ID: agm002089321 · Space group: Cm (#8)

Basic Information

Formula
KCdIn
Alex-ID
agm002089321
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
404.77
ų
Cell a
6.3125
Å
Cell b
4.9358
Å
Cell c
12.9917
Å
α angle
90.00
°
β angle
90.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCdIn
K
4.00 · 33.3%
Cd
4.00 · 33.3%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0453
eV/atom
Formation energy
-0.0745
eV/atom
Corrected total energy
-20.0750
eV
Raw total energy
-20.0750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0389
eV
DOS at Fermi level
4.3401
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_533_spg63

Decomposition

K8In11 K3Cd16 KCd2

Computed at

2021-11-10 18:13:04.280931

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: agm002089321).

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 agm002089321
data_agm002089321
_cell_length_a     6.31249
_cell_length_b     4.93579
_cell_length_c     12.99175
_cell_angle_alpha  90.00000
_cell_angle_beta   90.44979
_cell_angle_gamma  90.00000
_cell_volume       404.77316
_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 0.20206 0.00000 0.62129 1.00000
  K2 K 0.20206 0.50000 0.12129 1.00000
  K3 K 0.69773 0.00000 0.05077 1.00000
  K4 K 0.69773 0.50000 0.55077 1.00000
  Cd1 Cd 0.19599 0.00000 0.90137 1.00000
  Cd2 Cd 0.19599 0.50000 0.40137 1.00000
  Cd3 Cd 0.95126 0.00000 0.34175 1.00000
  Cd4 Cd 0.95126 0.50000 0.84175 1.00000
  In1 In 0.44568 0.00000 0.33753 1.00000
  In2 In 0.44568 0.50000 0.83753 1.00000
  In3 In 0.70467 0.00000 0.76573 1.00000
  In4 In 0.70467 0.50000 0.26573 1.00000
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