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KGa2Bi

Alexandria ALEX

Alex-ID: agm005802374 · Space group: P2_1/m (#11)

Basic Information

Formula
KGa2Bi
Alex-ID
agm005802374
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
231.83
ų
Cell a
4.7031
Å
Cell b
5.0022
Å
Cell c
10.0922
Å
α angle
102.46
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KGa2Bi
K
2.00 · 25.0%
Ga
4.00 · 50.0%
Bi
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0966
eV/atom
Formation energy
-0.1355
eV/atom
Corrected total energy
-23.1676
eV
Raw total energy
-23.1676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0687
eV
DOS at Fermi level
2.7989
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_47_spg63

Decomposition

K30Ga9Bi19 K3Ga13 KBi2

Computed at

2023-07-12 04:20:32.646726

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: agm005802374).

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 agm005802374
data_agm005802374
_cell_length_a     4.70310
_cell_length_b     5.00217
_cell_length_c     10.09222
_cell_angle_alpha  102.46232
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       231.83232
_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 0.75000 0.66197 0.23574 1.00000
  K2 K 0.25000 0.33803 0.76426 1.00000
  Ga1 Ga 0.75000 0.27278 0.50021 1.00000
  Ga2 Ga 0.25000 0.72722 0.49979 1.00000
  Ga3 Ga 0.75000 0.83775 0.62874 1.00000
  Ga4 Ga 0.25000 0.16225 0.37126 1.00000
  Bi1 Bi 0.75000 0.84059 0.91887 1.00000
  Bi2 Bi 0.25000 0.15941 0.08113 1.00000
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