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KRb12Na7

Alexandria ALEX

Alex-ID: agm005777722 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
KRb12Na7
Alex-ID
agm005777722
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
1,397.44
ų
Cell a
12.8364
Å
Cell b
12.0006
Å
Cell c
12.0006
Å
α angle
71.98
°
β angle
69.11
°
γ angle
110.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb12Na7
K
1.00 · 5.0%
Rb
12.00 · 60.0%
Na
7.00 · 35.0%

Energy & Stability

Energy above hull
0.0336
eV/atom
Formation energy
0.0334
eV/atom
Corrected total energy
-21.2787
eV
Raw total energy
-21.2787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0415
eV
DOS at Fermi level
12.7376
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_30_spg148

Decomposition

Na Rb KNa2

Computed at

2023-07-16 04:01:56.268942

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: agm005777722).

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 agm005777722
data_agm005777722
_cell_length_a     12.83638
_cell_length_b     12.00065
_cell_length_c     12.00065
_cell_angle_alpha  71.98225
_cell_angle_beta   69.11173
_cell_angle_gamma  110.88827
_cell_volume       1397.44399
_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 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.88954 0.54679 0.17309 1.00000
  Rb2 Rb 0.93738 0.82691 0.71988 1.00000
  Rb3 Rb 0.54358 0.34151 0.11130 1.00000
  Rb4 Rb 0.34512 0.88870 0.45280 1.00000
  Rb5 Rb 0.65725 0.71988 0.45321 1.00000
  Rb6 Rb 0.79792 0.45280 0.65849 1.00000
  Rb7 Rb 0.20208 0.54720 0.34151 1.00000
  Rb8 Rb 0.34275 0.28012 0.54679 1.00000
  Rb9 Rb 0.65488 0.11130 0.54720 1.00000
  Rb10 Rb 0.45642 0.65849 0.88870 1.00000
  Rb11 Rb 0.06262 0.17309 0.28012 1.00000
  Rb12 Rb 0.11046 0.45321 0.82691 1.00000
  Na1 Na 0.73385 0.10866 0.12455 1.00000
  Na2 Na 0.14160 0.87545 0.23321 1.00000
  Na3 Na 0.37481 0.23321 0.89134 1.00000
  Na4 Na 0.50000 0.00000 0.00000 1.00000
  Na5 Na 0.62519 0.76679 0.10866 1.00000
  Na6 Na 0.85840 0.12455 0.76679 1.00000
  Na7 Na 0.26615 0.89134 0.87545 1.00000
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