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K2Cd4AgAu

Alexandria ALEX

Alex-ID: agm004768992 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
K2Cd4AgAu
Alex-ID
agm004768992
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
450.56
ų
Cell a
5.5926
Å
Cell b
6.3744
Å
Cell c
14.3395
Å
α angle
85.09
°
β angle
78.75
°
γ angle
63.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Cd4AgAu
K
4.00 · 25.0%
Cd
8.00 · 50.0%
Ag
2.00 · 12.5%
Au
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
-0.1165
eV/atom
Corrected total energy
-25.9190
eV
Raw total energy
-25.9190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0189
eV
DOS at Fermi level
6.5495
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_489_spg70

Decomposition

K2Cd3Au CdAg3 K3Cd16 K(Cd2Au)2

Computed at

2022-07-14 08:48:22.136786

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: agm004768992).

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 agm004768992
data_agm004768992
_cell_length_a     5.59263
_cell_length_b     6.37436
_cell_length_c     14.33954
_cell_angle_alpha  85.09258
_cell_angle_beta   78.75486
_cell_angle_gamma  63.98024
_cell_volume       450.56398
_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 0.20339 0.00000 0.59323 1.00000
  K2 K 0.79661 1.00000 0.40677 1.00000
  K3 K 0.54661 0.50000 0.90677 1.00000
  K4 K 0.95339 0.50000 0.09323 1.00000
  Cd1 Cd 0.21156 0.89256 0.17889 1.00000
  Cd2 Cd 0.28301 0.10744 0.82111 1.00000
  Cd3 Cd 0.89588 0.89256 0.82111 1.00000
  Cd4 Cd 0.60955 0.10744 0.17889 1.00000
  Cd5 Cd 0.53844 0.60744 0.32111 1.00000
  Cd6 Cd 0.46699 0.39256 0.67889 1.00000
  Cd7 Cd 0.85412 0.60744 0.67889 1.00000
  Cd8 Cd 0.14045 0.39256 0.32111 1.00000
  Ag1 Ag 0.25000 0.50000 0.50000 1.00000
  Ag2 Ag 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.75000 0.50000 0.50000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
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