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K4Cd5Au3

Alexandria ALEX

Alex-ID: agm005693496 · Space group: C2/m (#12)

Basic Information

Formula
K4Cd5Au3
Alex-ID
agm005693496
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
357.46
ų
Cell a
5.3473
Å
Cell b
8.1481
Å
Cell c
9.1419
Å
α angle
109.29
°
β angle
107.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Cd5Au3
K
4.00 · 33.3%
Cd
5.00 · 41.7%
Au
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0908
eV/atom
Formation energy
-0.1403
eV/atom
Corrected total energy
-20.5425
eV
Raw total energy
-20.5425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1126
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_59_spg12

Decomposition

K2Cd3Au KCdAu

Computed at

2023-06-29 12:00:22.156849

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: agm005693496).

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 agm005693496
data_agm005693496
_cell_length_a     5.34733
_cell_length_b     8.14813
_cell_length_c     9.14194
_cell_angle_alpha  109.28911
_cell_angle_beta   107.00541
_cell_angle_gamma  90.00001
_cell_volume       357.45712
_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 0.89157 0.05893 0.78313 1.00000
  K2 K 0.17398 0.42969 0.34795 1.00000
  K3 K 0.82602 0.57031 0.65205 1.00000
  K4 K 0.10843 0.94107 0.21687 1.00000
  Cd1 Cd 0.31881 0.22374 0.63763 1.00000
  Cd2 Cd 0.00000 0.50000 0.00000 1.00000
  Cd3 Cd 0.45107 0.80359 0.90215 1.00000
  Cd4 Cd 0.54893 0.19641 0.09785 1.00000
  Cd5 Cd 0.68119 0.77626 0.36237 1.00000
  Au1 Au 0.28935 0.83615 0.57870 1.00000
  Au2 Au 0.50000 0.50000 0.00000 1.00000
  Au3 Au 0.71065 0.16385 0.42130 1.00000
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