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K12RbNa7

Alexandria ALEX

Alex-ID: agm005777731 · Space group: R-3 (#148)

Basic Information

Formula
K12RbNa7
Alex-ID
agm005777731
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
1,202.79
ų
Cell a
12.4530
Å
Cell b
11.3472
Å
Cell c
11.3472
Å
α angle
72.59
°
β angle
68.54
°
γ angle
111.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K12RbNa7
K
12.00 · 60.0%
Rb
1.00 · 5.0%
Na
7.00 · 35.0%

Energy & Stability

Energy above hull
0.0334
eV/atom
Formation energy
0.0326
eV/atom
Corrected total energy
-22.7755
eV
Raw total energy
-22.7755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
11.0808
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_21_spg148

Decomposition

K Rb KNa2

Computed at

2023-07-16 04:31:22.477168

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: agm005777731).

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 agm005777731
data_agm005777731
_cell_length_a     12.45304
_cell_length_b     11.34719
_cell_length_c     11.34719
_cell_angle_alpha  72.58652
_cell_angle_beta   68.54204
_cell_angle_gamma  111.45797
_cell_volume       1202.78827
_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 0.62389 0.30015 0.17642 1.00000
  K2 K 0.19969 0.82358 0.47657 1.00000
  K3 K 0.28414 0.22676 0.10848 1.00000
  K4 K 0.60738 0.89152 0.33524 1.00000
  K5 K 0.67626 0.47657 0.69985 1.00000
  K6 K 0.94262 0.33524 0.77324 1.00000
  K7 K 0.05738 0.66476 0.22676 1.00000
  K8 K 0.32374 0.52343 0.30015 1.00000
  K9 K 0.39262 0.10848 0.66476 1.00000
  K10 K 0.71586 0.77324 0.89152 1.00000
  K11 K 0.80031 0.17642 0.52343 1.00000
  K12 K 0.37611 0.69985 0.82358 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Na1 Na 0.00282 0.33208 0.10037 1.00000
  Na2 Na 0.89681 0.89963 0.43245 1.00000
  Na3 Na 0.32926 0.43245 0.66792 1.00000
  Na4 Na 0.50000 0.00000 0.00000 1.00000
  Na5 Na 0.67074 0.56755 0.33208 1.00000
  Na6 Na 0.10319 0.10037 0.56755 1.00000
  Na7 Na 0.99718 0.66792 0.89963 1.00000
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