Navigation

HEAS Data Platform · Materials Science Database

Cs2K5Bi2

Alexandria ALEX

Alex-ID: agm005567775 · Space group: C2/m (#12)

Basic Information

Formula
Cs2K5Bi2
Alex-ID
agm005567775
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
542.75
ų
Cell a
6.1477
Å
Cell b
10.0249
Å
Cell c
10.6258
Å
α angle
118.62
°
β angle
106.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2K5Bi2
Cs
2.00 · 22.2%
K
5.00 · 55.6%
Bi
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0566
eV/atom
Formation energy
-0.2752
eV/atom
Corrected total energy
-17.4623
eV
Raw total energy
-17.4623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0247
eV
DOS at Fermi level
2.5370
Total magnetisation
0.5060
μB

Additional Information

Prototype ID

A2B2C5_710_spg12

Decomposition

Cs2KBi K3Bi Cs

Computed at

2023-06-06 17:44:32.332195

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: agm005567775).

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 agm005567775
data_agm005567775
_cell_length_a     6.14767
_cell_length_b     10.02491
_cell_length_c     10.62580
_cell_angle_alpha  118.61798
_cell_angle_beta   106.81496
_cell_angle_gamma  89.99994
_cell_volume       542.75245
_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 0.65269 0.38295 0.30538 1.00000
  Cs2 Cs 0.34731 0.61705 0.69462 1.00000
  K1 K 0.64431 0.93539 0.28863 1.00000
  K2 K 0.35569 0.06461 0.71137 1.00000
  K3 K 0.83298 0.26145 0.66597 1.00000
  K4 K 0.16702 0.73855 0.33403 1.00000
  K5 K 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.79747 0.83072 0.59494 1.00000
  Bi2 Bi 0.20253 0.16928 0.40506 1.00000
Get direct link