Navigation

HEAS Data Platform · Materials Science Database

Cs3(KBi)2

Alexandria ALEX

Alex-ID: agm009017150 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cs3(KBi)2
Alex-ID
agm009017150
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
341.34
ų
Cell a
6.9862
Å
Cell b
6.9862
Å
Cell c
8.9889
Å
α angle
85.27
°
β angle
85.27
°
γ angle
51.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(KBi)2
Cs
3.00 · 42.9%
K
2.00 · 28.6%
Bi
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1154
eV/atom
Formation energy
-0.2555
eV/atom
Corrected total energy
-14.3243
eV
Raw total energy
-14.3243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0565
eV
DOS at Fermi level
3.3279
Total magnetisation
0.7196
μB

Additional Information

Prototype ID

A2B2C3_195_spg12

Decomposition

Cs2KBi K3Bi CsBi

Computed at

2024-05-02 21:37:42.654613

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: agm009017150).

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 agm009017150
data_agm009017150
_cell_length_a     6.98625
_cell_length_b     6.98625
_cell_length_c     8.98889
_cell_angle_alpha  85.26639
_cell_angle_beta   85.26639
_cell_angle_gamma  51.37948
_cell_volume       341.33559
_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 0.30405 0.30405 0.17304 1.00000
  Cs2 Cs 0.00000 0.00000 0.00000 1.00000
  Cs3 Cs 0.69595 0.69595 0.82696 1.00000
  K1 K 0.12823 0.12823 0.54373 1.00000
  K2 K 0.87177 0.87177 0.45627 1.00000
  Bi1 Bi 0.59979 0.59979 0.30083 1.00000
  Bi2 Bi 0.40021 0.40021 0.69917 1.00000
Get direct link