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K2Rb2Bi

Alexandria ALEX

Alex-ID: agm002985239 · Space group: P4/mbm (#127)

Basic Information

Formula
K2Rb2Bi
Alex-ID
agm002985239
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
576.46
ų
Cell a
9.1725
Å
Cell b
9.1725
Å
Cell c
6.8516
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Rb2Bi
K
4.00 · 40.0%
Bi
2.00 · 20.0%
Rb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1695
eV/atom
Formation energy
-0.1226
eV/atom
Corrected total energy
-17.2673
eV
Raw total energy
-17.2673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
7.3265
Total magnetisation
1.6890
μB

Additional Information

Prototype ID

AB2C2_35_spg127

Decomposition

KRb2Bi K3Bi Rb

Computed at

2017-11-02 05:32:37

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: agm002985239).

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 agm002985239
data_agm002985239
_cell_length_a     9.17254
_cell_length_b     9.17254
_cell_length_c     6.85157
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       576.46089
_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 0.35074 0.85074 0.00000 1.00000
  K2 K 0.85074 0.64926 0.00000 1.00000
  K3 K 0.64926 0.14926 0.00000 1.00000
  K4 K 0.14926 0.35074 0.00000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.50000 0.50000 0.00000 1.00000
  Rb1 Rb 0.20226 0.70226 0.50000 1.00000
  Rb2 Rb 0.70226 0.79774 0.50000 1.00000
  Rb3 Rb 0.79774 0.29774 0.50000 1.00000
  Rb4 Rb 0.29774 0.20226 0.50000 1.00000
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