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K6Rb12Sb

Alexandria ALEX

Alex-ID: agm006114324 · Space group: R-3 (#148)

Basic Information

Formula
K6Rb12Sb
Alex-ID
agm006114324
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
1,415.30
ų
Cell a
11.2301
Å
Cell b
11.2301
Å
Cell c
11.2301
Å
α angle
91.22
°
β angle
91.22
°
γ angle
91.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6Rb12Sb
K
6.00 · 31.6%
Rb
12.00 · 63.2%
Sb
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0628
eV/atom
Formation energy
-0.0239
eV/atom
Corrected total energy
-22.8007
eV
Raw total energy
-22.8007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1710
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_24_spg148

Decomposition

K3Sb K Rb

Computed at

2023-09-04 04:03:05.935851

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: agm006114324).

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 agm006114324
data_agm006114324
_cell_length_a     11.23007
_cell_length_b     11.23007
_cell_length_c     11.23007
_cell_angle_alpha  91.21821
_cell_angle_beta   91.21821
_cell_angle_gamma  91.21821
_cell_volume       1415.29870
_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 0.20287 0.47589 0.54410 1.00000
  K2 K 0.52411 0.45590 0.79713 1.00000
  K3 K 0.45590 0.79713 0.52411 1.00000
  K4 K 0.79713 0.52411 0.45590 1.00000
  K5 K 0.47589 0.54410 0.20287 1.00000
  K6 K 0.54410 0.20287 0.47589 1.00000
  Rb1 Rb 0.25677 0.10570 0.75532 1.00000
  Rb2 Rb 0.10570 0.75532 0.25677 1.00000
  Rb3 Rb 0.75532 0.25677 0.10570 1.00000
  Rb4 Rb 0.74323 0.89430 0.24468 1.00000
  Rb5 Rb 0.89430 0.24468 0.74323 1.00000
  Rb6 Rb 0.24468 0.74323 0.89430 1.00000
  Rb7 Rb 0.95914 0.85704 0.65094 1.00000
  Rb8 Rb 0.34906 0.04086 0.14296 1.00000
  Rb9 Rb 0.14296 0.34906 0.04086 1.00000
  Rb10 Rb 0.04086 0.14296 0.34906 1.00000
  Rb11 Rb 0.65094 0.95914 0.85704 1.00000
  Rb12 Rb 0.85704 0.65094 0.95914 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
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