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K4Rb3Bi4

Alexandria ALEX

Alex-ID: agm010010605 · Space group: C2/m (#12)

Basic Information

Formula
K4Rb3Bi4
Alex-ID
agm010010605
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
470.52
ų
Cell a
19.5652
Å
Cell b
19.5652
Å
Cell c
4.1046
Å
α angle
95.87
°
β angle
95.87
°
γ angle
17.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Rb3Bi4
K
4.00 · 36.4%
Rb
3.00 · 27.3%
Bi
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0962
eV/atom
Formation energy
-0.2679
eV/atom
Corrected total energy
-25.7819
eV
Raw total energy
-25.7819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5324
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_414_spg2

Decomposition

KRb2Bi K3Bi RbBi

Computed at

2024-04-18 05:52:04.817488

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: agm010010605).

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 agm010010605
data_agm010010605
_cell_length_a     19.56521
_cell_length_b     19.56521
_cell_length_c     4.10457
_cell_angle_alpha  95.86893
_cell_angle_beta   95.86893
_cell_angle_gamma  17.52230
_cell_volume       470.51977
_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 0.91246 0.91246 0.40791 1.00000
  K2 K 0.73680 0.73680 0.73205 1.00000
  K3 K 0.26320 0.26320 0.26795 1.00000
  K4 K 0.08754 0.08754 0.59209 1.00000
  Rb1 Rb 0.35635 0.35635 0.84557 1.00000
  Rb2 Rb 0.64365 0.64365 0.15443 1.00000
  Rb3 Rb 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.45986 0.45986 0.95961 1.00000
  Bi2 Bi 0.54014 0.54014 0.04039 1.00000
  Bi3 Bi 0.18166 0.18166 0.69474 1.00000
  Bi4 Bi 0.81834 0.81834 0.30526 1.00000
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