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K6PdAu8

Alexandria ALEX

Alex-ID: agm072963498 · Space group: C2/m (#12)

Basic Information

Formula
K6PdAu8
Alex-ID
agm072963498
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
423.36
ų
Cell a
6.3366
Å
Cell b
8.5599
Å
Cell c
8.5663
Å
α angle
70.06
°
β angle
78.20
°
γ angle
78.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6PdAu8
K
6.00 · 40.0%
Pd
1.00 · 6.7%
Au
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0552
eV/atom
Formation energy
-0.2644
eV/atom
Corrected total energy
-41.9912
eV
Raw total energy
-41.9912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0629
eV
DOS at Fermi level
3.6032
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_130_spg166

Decomposition

KPdAu K2Au3 KAu

Computed at

2024-10-06 14:34:51.332204

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: agm072963498).

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 agm072963498
data_agm072963498
_cell_length_a     6.33658
_cell_length_b     8.55987
_cell_length_c     8.56631
_cell_angle_alpha  70.05913
_cell_angle_beta   78.20357
_cell_angle_gamma  78.55875
_cell_volume       423.35866
_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 0.70891 0.52333 0.15881 1.00000
  K2 K 0.70942 0.15732 0.52444 1.00000
  K3 K 0.17170 0.08329 0.08216 1.00000
  K4 K 0.29109 0.47667 0.84119 1.00000
  K5 K 0.29058 0.84268 0.47556 1.00000
  K6 K 0.82830 0.91671 0.91784 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.37295 0.84906 0.84685 1.00000
  Au2 Au 0.62705 0.15094 0.15315 1.00000
  Au3 Au 0.18339 0.17025 0.66398 1.00000
  Au4 Au 0.18402 0.66445 0.16934 1.00000
  Au5 Au 0.74715 0.69085 0.69154 1.00000
  Au6 Au 0.81661 0.82975 0.33602 1.00000
  Au7 Au 0.81598 0.33555 0.83066 1.00000
  Au8 Au 0.25285 0.30915 0.30846 1.00000
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