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KAu5

Alexandria ALEX

Alex-ID: agm005442095 · Space group: Cmmm (#65)

Basic Information

Formula
KAu5
Alex-ID
agm005442095
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
124.17
ų
Cell a
8.3533
Å
Cell b
8.3533
Å
Cell c
3.0212
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAu5
K
1.00 · 16.7%
Au
5.00 · 83.3%

Energy & Stability

Energy above hull
0.2311
eV/atom
Formation energy
0.0072
eV/atom
Corrected total energy
-17.4456
eV
Raw total energy
-17.4456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0589
eV
DOS at Fermi level
1.7638
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_72_spg65

Decomposition

KAu5

Computed at

2023-03-22 20:27:23.268465

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: agm005442095).

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 agm005442095
data_agm005442095
_cell_length_a     8.35332
_cell_length_b     8.35332
_cell_length_c     3.02118
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.91309
_cell_volume       124.17090
_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 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.30319 0.69681 0.50000 1.00000
  Au2 Au 0.14980 0.85020 0.00000 1.00000
  Au3 Au 0.00000 0.00000 0.50000 1.00000
  Au4 Au 0.85020 0.14980 0.00000 1.00000
  Au5 Au 0.69681 0.30319 0.50000 1.00000
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