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K4Bi5Au2

Alexandria ALEX

Alex-ID: agm005679208 · Space group: P2/m (#10)

Basic Information

Formula
K4Bi5Au2
Alex-ID
agm005679208
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
407.21
ų
Cell a
5.8493
Å
Cell b
7.1779
Å
Cell c
9.7381
Å
α angle
84.86
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Bi5Au2
K
4.00 · 36.4%
Bi
5.00 · 45.5%
Au
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1101
eV/atom
Formation energy
-0.2532
eV/atom
Corrected total energy
-33.1536
eV
Raw total energy
-33.1536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2823
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_917_spg10

Decomposition

K2BiAu KBi2 K3Bi2Au3

Computed at

2023-06-21 19:56:30.154658

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: agm005679208).

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 agm005679208
data_agm005679208
_cell_length_a     5.84930
_cell_length_b     7.17788
_cell_length_c     9.73806
_cell_angle_alpha  84.86069
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       407.21402
_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 0.23610 0.64539 1.00000
  K2 K 0.50000 0.29115 0.14364 1.00000
  K3 K 0.50000 0.76390 0.35461 1.00000
  K4 K 0.50000 0.70885 0.85636 1.00000
  Bi1 Bi 0.00000 0.73498 0.07885 1.00000
  Bi2 Bi 0.00000 0.42498 0.35177 1.00000
  Bi3 Bi 0.00000 0.00000 0.50000 1.00000
  Bi4 Bi 0.00000 0.57502 0.64823 1.00000
  Bi5 Bi 0.00000 0.26502 0.92115 1.00000
  Au1 Au 0.00000 0.92937 0.79510 1.00000
  Au2 Au 0.00000 0.07063 0.20490 1.00000
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