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K5Cd5Au2

Alexandria ALEX

Alex-ID: agm005651189 · Space group: C2/m (#12)

Basic Information

Formula
K5Cd5Au2
Alex-ID
agm005651189
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
432.61
ų
Cell a
4.8604
Å
Cell b
9.2390
Å
Cell c
10.2790
Å
α angle
87.52
°
β angle
76.32
°
γ angle
74.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Cd5Au2
K
5.00 · 41.7%
Cd
5.00 · 41.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0462
eV/atom
Formation energy
-0.1364
eV/atom
Corrected total energy
-18.3201
eV
Raw total energy
-18.3201
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5054
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_19_spg12

Decomposition

K2Cd3Au K2CdAu KCd2

Computed at

2023-06-19 01:02:05.358053

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: agm005651189).

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 agm005651189
data_agm005651189
_cell_length_a     4.86035
_cell_length_b     9.23901
_cell_length_c     10.27899
_cell_angle_alpha  87.52436
_cell_angle_beta   76.32455
_cell_angle_gamma  74.74981
_cell_volume       432.60944
_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 0.50000 0.50000 0.50000 1.00000
  K2 K 0.38009 0.31903 0.92079 1.00000
  K3 K 0.30215 0.07058 0.32512 1.00000
  K4 K 0.69785 0.92942 0.67488 1.00000
  K5 K 0.61991 0.68097 0.07921 1.00000
  Cd1 Cd 0.95460 0.75758 0.33323 1.00000
  Cd2 Cd 0.23810 0.70249 0.82132 1.00000
  Cd3 Cd 0.76190 0.29751 0.17868 1.00000
  Cd4 Cd 0.04540 0.24242 0.66677 1.00000
  Cd5 Cd 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.84940 0.54345 0.75776 1.00000
  Au2 Au 0.15060 0.45655 0.24224 1.00000
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