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K6Rb2BiO

Alexandria ALEX

Alex-ID: agm004968136 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
K6Rb2BiO
Alex-ID
agm004968136
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
985.99
ų
Cell a
10.2640
Å
Cell b
7.8584
Å
Cell c
12.9522
Å
α angle
90.00
°
β angle
70.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6Rb2BiO
K
12.00 · 60.0%
Rb
4.00 · 20.0%
Bi
2.00 · 10.0%
O
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0751
eV/atom
Formation energy
-0.4576
eV/atom
Corrected total energy
-43.9266
eV
Raw total energy
-42.5220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
10.0821
Total magnetisation
0.0077
μB

Additional Information

Prototype ID

ABC2D6_1958_spg166

Decomposition

K4O KRb2Bi K3Bi Rb

Computed at

2022-08-01 11:34:18.127376

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: agm004968136).

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 agm004968136
data_agm004968136
_cell_length_a     10.26405
_cell_length_b     7.85843
_cell_length_c     12.95223
_cell_angle_alpha  90.00000
_cell_angle_beta   70.69783
_cell_angle_gamma  90.00000
_cell_volume       985.99349
_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 0.19034 0.74290 0.97264 1.00000
  K2 K 0.69034 0.75710 0.47264 1.00000
  K3 K 0.80966 0.25710 0.02736 1.00000
  K4 K 0.30966 0.24290 0.52736 1.00000
  K5 K 0.30992 0.75663 0.52694 1.00000
  K6 K 0.80992 0.74337 0.02694 1.00000
  K7 K 0.69008 0.24337 0.47306 1.00000
  K8 K 0.19008 0.25663 0.97306 1.00000
  K9 K 0.94711 0.50042 0.21615 1.00000
  K10 K 0.44711 0.99958 0.71615 1.00000
  K11 K 0.05289 0.49958 0.78385 1.00000
  K12 K 0.55289 0.00042 0.28385 1.00000
  Rb1 Rb 0.10813 0.99997 0.30351 1.00000
  Rb2 Rb 0.60813 0.50003 0.80351 1.00000
  Rb3 Rb 0.89187 0.00003 0.69649 1.00000
  Rb4 Rb 0.39187 0.49997 0.19649 1.00000
  Bi1 Bi 0.50000 0.00000 0.00000 1.00000
  Bi2 Bi 0.00000 0.50000 0.50000 1.00000
  O1 O 0.50000 0.00000 0.50000 1.00000
  O2 O 0.00000 0.50000 0.00000 1.00000
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