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K3CdAu3

Alexandria ALEX

Alex-ID: agm003544484 · Space group: C2/m (#12)

Basic Information

Formula
K3CdAu3
Alex-ID
agm003544484
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
474.58
ų
Cell a
7.8727
Å
Cell b
7.8727
Å
Cell c
7.8862
Å
α angle
91.64
°
β angle
91.64
°
γ angle
103.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3CdAu3
K
6.00 · 42.9%
Cd
2.00 · 14.3%
Au
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0978
eV/atom
Formation energy
-0.2100
eV/atom
Corrected total energy
-31.0643
eV
Raw total energy
-31.0643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
4.6308
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_302_spg12

Decomposition

KCdAu KAu

Computed at

2022-03-25 10:00:10.311241

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: agm003544484).

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 agm003544484
data_agm003544484
_cell_length_a     7.87272
_cell_length_b     7.87272
_cell_length_c     7.88621
_cell_angle_alpha  91.64342
_cell_angle_beta   91.64342
_cell_angle_gamma  103.59516
_cell_volume       474.57862
_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 0.62240 0.62240 0.32736 1.00000
  K2 K 0.13766 0.86234 0.50000 1.00000
  K3 K 0.86234 0.13766 0.50000 1.00000
  K4 K 0.24715 0.75285 0.00000 1.00000
  K5 K 0.75285 0.24715 0.00000 1.00000
  K6 K 0.37760 0.37760 0.67264 1.00000
  Cd1 Cd 0.76096 0.76096 0.84283 1.00000
  Cd2 Cd 0.23904 0.23904 0.15717 1.00000
  Au1 Au 0.92793 0.92793 0.15081 1.00000
  Au2 Au 0.89823 0.52635 0.64494 1.00000
  Au3 Au 0.52635 0.89823 0.64494 1.00000
  Au4 Au 0.10177 0.47365 0.35506 1.00000
  Au5 Au 0.47365 0.10177 0.35506 1.00000
  Au6 Au 0.07207 0.07207 0.84919 1.00000
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