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KAu8

Alexandria ALEX

Alex-ID: agm005504561 · Space group: I4/mmm (#139)

Basic Information

Formula
KAu8
Alex-ID
agm005504561
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
175.30
ų
Cell a
6.8135
Å
Cell b
6.8135
Å
Cell c
6.8135
Å
α angle
95.36
°
β angle
95.36
°
γ angle
144.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAu8
K
1.00 · 11.1%
Au
8.00 · 88.9%

Energy & Stability

Energy above hull
0.2140
eV/atom
Formation energy
0.0648
eV/atom
Corrected total energy
-26.7383
eV
Raw total energy
-26.7383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7435
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_0_spg139

Decomposition

KAu5 Au

Computed at

2023-03-19 13:22:16.453680

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: agm005504561).

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 agm005504561
data_agm005504561
_cell_length_a     6.81352
_cell_length_b     6.81352
_cell_length_c     6.81352
_cell_angle_alpha  95.36073
_cell_angle_beta   95.36073
_cell_angle_gamma  144.40465
_cell_volume       175.29980
_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 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.67562 0.32438 0.00000 1.00000
  Au2 Au 0.32438 0.67562 0.00000 1.00000
  Au3 Au 0.00000 0.66147 0.66147 1.00000
  Au4 Au 0.32438 0.32438 0.64875 1.00000
  Au5 Au 0.66147 0.00000 0.66147 1.00000
  Au6 Au 0.67562 0.67562 0.35125 1.00000
  Au7 Au 0.00000 0.33853 0.33853 1.00000
  Au8 Au 0.33853 0.00000 0.33853 1.00000
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