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Cs2K(GaBi)2

Alexandria ALEX

Alex-ID: agm017884424 · Space group: C2/m (#12)

Basic Information

Formula
Cs2K(GaBi)2
Alex-ID
agm017884424
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
330.68
ų
Cell a
7.8287
Å
Cell b
7.8287
Å
Cell c
9.6566
Å
α angle
83.69
°
β angle
96.31
°
γ angle
145.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2K(GaBi)2
Cs
2.00 · 28.6%
K
1.00 · 14.3%
Ga
2.00 · 28.6%
Bi
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0360
eV/atom
Formation energy
-0.2838
eV/atom
Corrected total energy
-18.6221
eV
Raw total energy
-18.6221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5322
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D2_14_spg12

Decomposition

Cs2KGaBi2 CsGaBi K3Ga13

Computed at

2025-06-22 17:51:02

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: agm017884424).

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 agm017884424
data_agm017884424
_cell_length_a     7.82873
_cell_length_b     7.82873
_cell_length_c     9.65656
_cell_angle_alpha  83.69446
_cell_angle_beta   96.30554
_cell_angle_gamma  145.77375
_cell_volume       330.68285
_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 0.31879 0.68121 0.31069 1.00000
  Cs2 Cs 0.68121 0.31879 0.68931 1.00000
  K1 K 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.96786 0.03214 0.61326 1.00000
  Ga2 Ga 0.03214 0.96786 0.38674 1.00000
  Bi1 Bi 0.59863 0.40137 0.27074 1.00000
  Bi2 Bi 0.40137 0.59863 0.72926 1.00000
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