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K3Cd3Au2

Alexandria ALEX

Alex-ID: agm009583383 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
K3Cd3Au2
Alex-ID
agm009583383
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.60
ų
Cell a
8.7399
Å
Cell b
8.7399
Å
Cell c
6.3322
Å
α angle
88.97
°
β angle
88.97
°
γ angle
32.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Cd3Au2
K
3.00 · 37.5%
Cd
3.00 · 37.5%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0624
eV/atom
Formation energy
-0.1660
eV/atom
Corrected total energy
-13.9603
eV
Raw total energy
-13.9603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7710
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_13_spg12

Decomposition

K2Cd3Au KCdAu K2CdAu

Computed at

2024-03-06 09:41:39.944392

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: agm009583383).

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 agm009583383
data_agm009583383
_cell_length_a     8.73987
_cell_length_b     8.73987
_cell_length_c     6.33221
_cell_angle_alpha  88.97220
_cell_angle_beta   88.97220
_cell_angle_gamma  32.60744
_cell_volume       260.60419
_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 0.83711 0.83711 0.39532 1.00000
  K2 K 0.16289 0.16289 0.60468 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.36229 0.36229 0.82109 1.00000
  Cd2 Cd 0.50000 0.50000 0.50000 1.00000
  Cd3 Cd 0.63771 0.63771 0.17891 1.00000
  Au1 Au 0.78135 0.78135 0.90512 1.00000
  Au2 Au 0.21865 0.21865 0.09488 1.00000
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