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K3Bi5Au2

Alexandria ALEX

Alex-ID: agm003344641 · Space group: Ibam (#72)

Basic Information

Formula
K3Bi5Au2
Alex-ID
agm003344641
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
745.25
ų
Cell a
7.4608
Å
Cell b
10.9491
Å
Cell c
10.9491
Å
α angle
65.72
°
β angle
70.08
°
γ angle
70.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Bi5Au2
K
6.00 · 30.0%
Bi
10.00 · 50.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1101
eV/atom
Formation energy
-0.2096
eV/atom
Corrected total energy
-62.7248
eV
Raw total energy
-62.7248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0365
eV
DOS at Fermi level
6.9747
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_62_spg72

Decomposition

K(BiAu)2 KBi2 K3Bi2Au3

Computed at

2022-01-30 20:46:05.558175

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: agm003344641).

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 agm003344641
data_agm003344641
_cell_length_a     7.46082
_cell_length_b     10.94907
_cell_length_c     10.94907
_cell_angle_alpha  65.72454
_cell_angle_beta   70.08017
_cell_angle_gamma  70.08014
_cell_volume       745.25181
_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 0.25000 0.00000 0.00000 1.00000
  K2 K 0.75000 0.00000 0.00000 1.00000
  K3 K 0.35061 0.42626 0.87253 1.00000
  K4 K 0.64939 0.57374 0.12747 1.00000
  K5 K 0.85061 0.87253 0.42626 1.00000
  K6 K 0.14939 0.12747 0.57374 1.00000
  Bi1 Bi 0.25000 0.50000 0.50000 1.00000
  Bi2 Bi 0.75000 0.50000 0.50000 1.00000
  Bi3 Bi 0.46720 0.78280 0.78280 1.00000
  Bi4 Bi 0.03280 0.21720 0.21720 1.00000
  Bi5 Bi 0.53280 0.21720 0.21720 1.00000
  Bi6 Bi 0.96720 0.78280 0.78280 1.00000
  Bi7 Bi 0.13426 0.47753 0.25396 1.00000
  Bi8 Bi 0.86574 0.52247 0.74604 1.00000
  Bi9 Bi 0.63426 0.25396 0.47753 1.00000
  Bi10 Bi 0.36574 0.74604 0.52247 1.00000
  Au1 Au 0.14609 0.69865 0.00917 1.00000
  Au2 Au 0.85391 0.30135 0.99083 1.00000
  Au3 Au 0.64609 0.00917 0.69865 1.00000
  Au4 Au 0.35391 0.99083 0.30135 1.00000
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