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K8PdAu2

Alexandria ALEX

Alex-ID: agm005948748 · Space group: Immm (#71)

Basic Information

Formula
K8PdAu2
Alex-ID
agm005948748
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
437.68
ų
Cell a
5.5942
Å
Cell b
9.4157
Å
Cell c
9.9516
Å
α angle
118.23
°
β angle
106.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8PdAu2
K
8.00 · 72.7%
Pd
1.00 · 9.1%
Au
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1046
eV/atom
Formation energy
-0.0316
eV/atom
Corrected total energy
-20.9124
eV
Raw total energy
-20.9124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0252
eV
DOS at Fermi level
7.9251
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_743_spg71

Decomposition

K5Au3 KPd2 K

Computed at

2023-10-20 12:50:29

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: agm005948748).

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 agm005948748
data_agm005948748
_cell_length_a     5.59423
_cell_length_b     9.41568
_cell_length_c     9.95158
_cell_angle_alpha  118.23445
_cell_angle_beta   106.32421
_cell_angle_gamma  89.99999
_cell_volume       437.68363
_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 0.65751 0.87996 0.31502 1.00000
  K2 K 0.34250 0.56497 0.68499 1.00000
  K3 K 0.13877 0.13875 0.27753 1.00000
  K4 K 0.00000 0.31237 0.00001 1.00000
  K5 K 0.86123 0.86125 0.72247 1.00000
  K6 K 0.65750 0.43503 0.31501 1.00000
  K7 K 0.34249 0.12004 0.68498 1.00000
  K8 K 1.00000 0.68763 0.99999 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.19213 0.69216 0.38426 1.00000
  Au2 Au 0.80787 0.30784 0.61574 1.00000
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