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K12Rb6Sb

Alexandria ALEX

Alex-ID: agm006114326 · Space group: R-3 (#148)

Basic Information

Formula
K12Rb6Sb
Alex-ID
agm006114326
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
1,507.94
ų
Cell a
11.4866
Å
Cell b
11.4866
Å
Cell c
11.4866
Å
α angle
86.62
°
β angle
86.62
°
γ angle
86.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K12Rb6Sb
K
12.00 · 63.2%
Rb
6.00 · 31.6%
Sb
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0761
eV/atom
Formation energy
-0.0106
eV/atom
Corrected total energy
-23.3563
eV
Raw total energy
-23.3563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3965
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_60_spg148

Decomposition

K3Sb K Rb

Computed at

2023-09-04 07:32:37.937657

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: agm006114326).

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 agm006114326
data_agm006114326
_cell_length_a     11.48662
_cell_length_b     11.48662
_cell_length_c     11.48662
_cell_angle_alpha  86.61508
_cell_angle_beta   86.61509
_cell_angle_gamma  86.61510
_cell_volume       1507.93989
_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 0.37529 0.89006 0.38331 1.00000
  K2 K 0.89006 0.38331 0.37529 1.00000
  K3 K 0.38331 0.37529 0.89006 1.00000
  K4 K 0.62471 0.10994 0.61669 1.00000
  K5 K 0.10994 0.61669 0.62471 1.00000
  K6 K 0.61669 0.62471 0.10994 1.00000
  K7 K 0.99938 0.99113 0.70553 1.00000
  K8 K 0.29447 0.00062 0.00887 1.00000
  K9 K 0.00887 0.29447 0.00062 1.00000
  K10 K 0.00062 0.00887 0.29447 1.00000
  K11 K 0.70553 0.99938 0.99113 1.00000
  K12 K 0.99113 0.70553 0.99938 1.00000
  Rb1 Rb 0.24329 0.24275 0.55579 1.00000
  Rb2 Rb 0.75725 0.44421 0.75671 1.00000
  Rb3 Rb 0.44421 0.75671 0.75725 1.00000
  Rb4 Rb 0.75671 0.75725 0.44421 1.00000
  Rb5 Rb 0.24275 0.55579 0.24329 1.00000
  Rb6 Rb 0.55579 0.24329 0.24275 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
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