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Cs6K3AlBi4

Alexandria ALEX

Alex-ID: agm020772464 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Cs6K3AlBi4
Alex-ID
agm020772464
Elements
4
Sites
28
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
1,335.28
ų
Cell a
11.3876
Å
Cell b
11.3876
Å
Cell c
11.8899
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6K3AlBi4
Cs
12.00 · 42.9%
K
6.00 · 21.4%
Al
2.00 · 7.1%
Bi
8.00 · 28.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3843
eV/atom
Corrected total energy
-66.1899
eV
Raw total energy
-66.1899
eV

Electronic Structure

Indirect band gap
0.2287
eV
Direct band gap
0.2287
eV
DOS at Fermi level
0.7387
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D6_4_spg194

Decomposition

Cs6K3AlBi4

Computed at

2024-09-13 11:18:02.403684

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: agm020772464).

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 agm020772464
data_agm020772464
_cell_length_a     11.38759
_cell_length_b     11.38759
_cell_length_c     11.88991
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1335.28168
_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
  Cs1 Cs 0.20918 0.41836 0.54174 1.00000
  Cs2 Cs 0.79082 0.20918 0.04174 1.00000
  Cs3 Cs 0.41836 0.20918 0.04174 1.00000
  Cs4 Cs 0.58164 0.79082 0.54174 1.00000
  Cs5 Cs 0.20918 0.79082 0.54174 1.00000
  Cs6 Cs 0.79082 0.58164 0.45826 1.00000
  Cs7 Cs 0.79082 0.20918 0.45826 1.00000
  Cs8 Cs 0.79082 0.58164 0.04174 1.00000
  Cs9 Cs 0.41836 0.20918 0.45826 1.00000
  Cs10 Cs 0.58164 0.79082 0.95826 1.00000
  Cs11 Cs 0.20918 0.41836 0.95826 1.00000
  Cs12 Cs 0.20918 0.79082 0.95826 1.00000
  K1 K 0.11938 0.23877 0.25000 1.00000
  K2 K 0.88062 0.11938 0.75000 1.00000
  K3 K 0.23877 0.11938 0.75000 1.00000
  K4 K 0.76123 0.88062 0.25000 1.00000
  K5 K 0.11938 0.88062 0.25000 1.00000
  K6 K 0.88062 0.76123 0.75000 1.00000
  Al1 Al 0.33333 0.66667 0.25000 1.00000
  Al2 Al 0.66667 0.33333 0.75000 1.00000
  Bi1 Bi 0.47393 0.52607 0.25000 1.00000
  Bi2 Bi 0.94787 0.47393 0.75000 1.00000
  Bi3 Bi 0.52607 0.05213 0.75000 1.00000
  Bi4 Bi 0.47393 0.94787 0.25000 1.00000
  Bi5 Bi 0.05213 0.52607 0.25000 1.00000
  Bi6 Bi 0.52607 0.47393 0.75000 1.00000
  Bi7 Bi 0.00000 0.00000 0.00000 1.00000
  Bi8 Bi 0.00000 0.00000 0.50000 1.00000
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