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K2Rb4Na5

Alexandria ALEX

Alex-ID: agm005663577 · Space group: P2/m (#10)

Basic Information

Formula
K2Rb4Na5
Alex-ID
agm005663577
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
694.07
ų
Cell a
4.6516
Å
Cell b
11.1566
Å
Cell c
14.1164
Å
α angle
108.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Rb4Na5
K
2.00 · 18.2%
Rb
4.00 · 36.4%
Na
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0576
eV/atom
Formation energy
0.0567
eV/atom
Corrected total energy
-12.0463
eV
Raw total energy
-12.0463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_709_spg10

Decomposition

Na Rb KNa2

Computed at

2023-06-22 06:05:32.458709

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: agm005663577).

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 agm005663577
data_agm005663577
_cell_length_a     4.65163
_cell_length_b     11.15664
_cell_length_c     14.11636
_cell_angle_alpha  108.66392
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       694.06548
_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 0.85463 0.59110 1.00000
  K2 K 0.00000 0.14537 0.40890 1.00000
  Rb1 Rb 0.50000 0.26149 0.74535 1.00000
  Rb2 Rb 0.50000 0.73107 0.86045 1.00000
  Rb3 Rb 0.50000 0.73851 0.25465 1.00000
  Rb4 Rb 0.50000 0.26893 0.13955 1.00000
  Na1 Na 0.00000 0.50478 0.37917 1.00000
  Na2 Na 0.00000 0.93490 0.10516 1.00000
  Na3 Na 0.00000 0.50000 0.00000 1.00000
  Na4 Na 0.00000 0.06510 0.89484 1.00000
  Na5 Na 0.00000 0.49522 0.62083 1.00000
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