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K8BiAu2O

Alexandria ALEX

Alex-ID: agm004901909 · Space group: P2/m (#10)

Basic Information

Formula
K8BiAu2O
Alex-ID
agm004901909
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
492.99
ų
Cell a
6.1660
Å
Cell b
7.8130
Å
Cell c
10.4198
Å
α angle
89.95
°
β angle
90.00
°
γ angle
100.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8BiAu2O
K
8.00 · 66.7%
Bi
1.00 · 8.3%
Au
2.00 · 16.7%
O
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0758
eV/atom
Formation energy
-0.4834
eV/atom
Corrected total energy
-30.0127
eV
Raw total energy
-29.3104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.3041
Total magnetisation
0.0024
μB

Additional Information

Prototype ID

ABC2D8_765_spg10

Decomposition

K4O K3Bi K3AuO K5Au3

Computed at

2023-01-06 16:37:43.272390

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: agm004901909).

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 agm004901909
data_agm004901909
_cell_length_a     6.16599
_cell_length_b     7.81301
_cell_length_c     10.41980
_cell_angle_alpha  89.95374
_cell_angle_beta   90.00034
_cell_angle_gamma  100.85390
_cell_volume       492.99329
_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 0.04864 0.77610 0.20448 1.00000
  K2 K 0.61646 0.80095 0.99982 1.00000
  K3 K 0.95081 0.22376 0.20432 1.00000
  K4 K 0.95136 0.22390 0.79552 1.00000
  K5 K 0.38354 0.19905 0.00018 1.00000
  K6 K 0.04919 0.77624 0.79568 1.00000
  K7 K 0.46290 0.74404 0.49996 1.00000
  K8 K 0.53710 0.25596 0.50004 1.00000
  Bi1 Bi 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.50041 0.49989 0.77624 1.00000
  Au2 Au 0.49959 0.50011 0.22376 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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