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K2Rb5Na4

Alexandria ALEX

Alex-ID: agm005642667 · Space group: C2/m (#12)

Basic Information

Formula
K2Rb5Na4
Alex-ID
agm005642667
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
721.26
ų
Cell a
7.1541
Å
Cell b
13.3954
Å
Cell c
8.3549
Å
α angle
85.86
°
β angle
115.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Rb5Na4
K
2.00 · 18.2%
Rb
5.00 · 45.5%
Na
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0308
eV/atom
Formation energy
0.0299
eV/atom
Corrected total energy
-11.9900
eV
Raw total energy
-11.9900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7940
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_932_spg12

Decomposition

Rb KNa2

Computed at

2023-06-22 07:38:40.351697

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: agm005642667).

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 agm005642667
data_agm005642667
_cell_length_a     7.15410
_cell_length_b     13.39538
_cell_length_c     8.35491
_cell_angle_alpha  85.86181
_cell_angle_beta   115.34936
_cell_angle_gamma  90.00016
_cell_volume       721.26268
_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 0.56107 0.33941 0.12214 1.00000
  K2 K 0.43893 0.66059 0.87786 1.00000
  Rb1 Rb 0.85425 0.44715 0.70851 1.00000
  Rb2 Rb 0.14575 0.55285 0.29149 1.00000
  Rb3 Rb 0.80119 0.09972 0.60238 1.00000
  Rb4 Rb 0.50000 0.00000 0.00000 1.00000
  Rb5 Rb 0.19881 0.90028 0.39762 1.00000
  Na1 Na 0.29669 0.26857 0.59338 1.00000
  Na2 Na 0.92773 0.80565 0.85545 1.00000
  Na3 Na 0.70331 0.73143 0.40662 1.00000
  Na4 Na 0.07227 0.19435 0.14455 1.00000
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