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K6ZnBi5

Alexandria ALEX

Alex-ID: agm005274089 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
K6ZnBi5
Alex-ID
agm005274089
Elements
3
Sites
24
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
1,014.05
ų
Cell a
5.5930
Å
Cell b
11.6832
Å
Cell c
15.5187
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6ZnBi5
K
12.00 · 50.0%
Zn
2.00 · 8.3%
Bi
10.00 · 41.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3610
eV/atom
Corrected total energy
-63.2558
eV
Raw total energy
-63.2558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0085
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_208_spg59

Decomposition

K6ZnBi5

Computed at

2023-05-09 14:18:47.579300

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: agm005274089).

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 agm005274089
data_agm005274089
_cell_length_a     5.59300
_cell_length_b     11.68321
_cell_length_c     15.51866
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1014.05465
_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 0.06153 0.86837 1.00000
  K2 K 0.00000 0.06153 0.13163 1.00000
  K3 K 0.50000 0.93847 0.63163 1.00000
  K4 K 0.50000 0.93847 0.36837 1.00000
  K5 K 0.50000 0.31371 0.76834 1.00000
  K6 K 0.50000 0.31371 0.23166 1.00000
  K7 K 0.00000 0.68629 0.73166 1.00000
  K8 K 0.00000 0.68629 0.26834 1.00000
  K9 K 0.50000 0.60878 0.50000 1.00000
  K10 K 0.00000 0.39122 0.00000 1.00000
  K11 K 0.50000 0.25447 0.50000 1.00000
  K12 K 0.00000 0.74553 0.00000 1.00000
  Zn1 Zn 0.00000 0.03924 0.50000 1.00000
  Zn2 Zn 0.50000 0.96076 0.00000 1.00000
  Bi1 Bi 0.00000 0.17039 0.35232 1.00000
  Bi2 Bi 0.00000 0.17039 0.64768 1.00000
  Bi3 Bi 0.50000 0.82961 0.14768 1.00000
  Bi4 Bi 0.50000 0.82961 0.85232 1.00000
  Bi5 Bi 0.00000 0.41916 0.40141 1.00000
  Bi6 Bi 0.00000 0.41916 0.59859 1.00000
  Bi7 Bi 0.50000 0.58084 0.09859 1.00000
  Bi8 Bi 0.50000 0.58084 0.90141 1.00000
  Bi9 Bi 0.00000 0.80727 0.50000 1.00000
  Bi10 Bi 0.50000 0.19273 0.00000 1.00000
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