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K2Rb5Na12

Alexandria ALEX

Alex-ID: agm005646339 · Space group: C2/m (#12)

Basic Information

Formula
K2Rb5Na12
Alex-ID
agm005646339
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,030.19
ų
Cell a
9.3992
Å
Cell b
12.8266
Å
Cell c
12.8266
Å
α angle
41.86
°
β angle
86.90
°
γ angle
86.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Rb5Na12
K
2.00 · 10.5%
Rb
5.00 · 26.3%
Na
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0380
eV/atom
Formation energy
0.0374
eV/atom
Corrected total energy
-22.1592
eV
Raw total energy
-22.1592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4040
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_407_spg12

Decomposition

Na Rb KNa2

Computed at

2023-06-26 00:18:28.371186

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: agm005646339).

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 agm005646339
data_agm005646339
_cell_length_a     9.39921
_cell_length_b     12.82657
_cell_length_c     12.82657
_cell_angle_alpha  41.86076
_cell_angle_beta   86.89923
_cell_angle_gamma  86.89923
_cell_volume       1030.19227
_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 0.74550 0.25450 1.00000
  K2 K 1.00000 0.25450 0.74550 1.00000
  Rb1 Rb 0.56116 0.24776 0.24776 1.00000
  Rb2 Rb 0.05434 0.30042 0.30042 1.00000
  Rb3 Rb 0.50000 0.00000 0.00000 1.00000
  Rb4 Rb 0.94566 0.69958 0.69958 1.00000
  Rb5 Rb 0.43884 0.75224 0.75224 1.00000
  Na1 Na 0.09853 0.86525 0.86525 1.00000
  Na2 Na 0.74777 0.05665 0.66768 1.00000
  Na3 Na 0.74777 0.66768 0.05665 1.00000
  Na4 Na 0.36001 0.19596 0.59523 1.00000
  Na5 Na 0.36001 0.59523 0.19596 1.00000
  Na6 Na 0.65580 0.45465 0.45465 1.00000
  Na7 Na 0.34420 0.54535 0.54535 1.00000
  Na8 Na 0.63999 0.80404 0.40477 1.00000
  Na9 Na 0.63999 0.40477 0.80404 1.00000
  Na10 Na 0.25223 0.94335 0.33232 1.00000
  Na11 Na 0.25223 0.33232 0.94335 1.00000
  Na12 Na 0.90147 0.13475 0.13475 1.00000
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