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KBi5Au3

Alexandria ALEX

Alex-ID: agm072417907 · Space group: P6/mmm (#191)

Basic Information

Formula
KBi5Au3
Alex-ID
agm072417907
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
272.05
ų
Cell a
6.0864
Å
Cell b
6.0864
Å
Cell c
8.4801
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBi5Au3
K
1.00 · 11.1%
Bi
5.00 · 55.6%
Au
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1619
eV/atom
Formation energy
0.0005
eV/atom
Corrected total energy
-30.3343
eV
Raw total energy
-30.3343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9380
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

K(BiAu)2 Bi2Au KBi2

Computed at

2024-09-24 12:21:28.487888

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: agm072417907).

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 agm072417907
data_agm072417907
_cell_length_a     6.08635
_cell_length_b     6.08635
_cell_length_c     8.48015
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       272.04958
_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
  Bi1 Bi 0.00000 0.00000 0.50000 1.00000
  Bi2 Bi 0.66667 0.33333 0.79324 1.00000
  Bi3 Bi 0.33333 0.66667 0.20676 1.00000
  Bi4 Bi 0.33333 0.66667 0.79324 1.00000
  Bi5 Bi 0.66667 0.33333 0.20676 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Au2 Au 0.50000 0.00000 0.50000 1.00000
  Au3 Au 0.00000 0.50000 0.50000 1.00000
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