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K3(CdAu2)2

Alexandria ALEX

Alex-ID: agm005602769 · Space group: C2/m (#12)

Basic Information

Formula
K3(CdAu2)2
Alex-ID
agm005602769
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
267.73
ų
Cell a
4.9252
Å
Cell b
6.4609
Å
Cell c
9.3906
Å
α angle
103.18
°
β angle
90.00
°
γ angle
112.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(CdAu2)2
K
3.00 · 33.3%
Cd
2.00 · 22.2%
Au
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0172
eV/atom
Formation energy
-0.2791
eV/atom
Corrected total energy
-20.7751
eV
Raw total energy
-20.7751
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3428
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_32_spg12

Decomposition

K2Au3 K(Cd2Au)2 KAu

Computed at

2023-06-27 05:53:43.575545

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: agm005602769).

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 agm005602769
data_agm005602769
_cell_length_a     4.92518
_cell_length_b     6.46092
_cell_length_c     9.39059
_cell_angle_alpha  103.18314
_cell_angle_beta   90.00000
_cell_angle_gamma  112.40505
_cell_volume       267.72519
_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 0.37373 0.74747 0.62086 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  K3 K 0.62627 0.25253 0.37914 1.00000
  Cd1 Cd 0.32362 0.64725 0.22705 1.00000
  Cd2 Cd 0.67638 0.35275 0.77295 1.00000
  Au1 Au 0.74939 0.49878 0.08630 1.00000
  Au2 Au 0.08450 0.16899 0.63118 1.00000
  Au3 Au 0.91550 0.83101 0.36882 1.00000
  Au4 Au 0.25061 0.50122 0.91370 1.00000
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