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K2Rb2Na3

Alexandria ALEX

Alex-ID: agm010065045 · Space group: C2/m (#12)

Basic Information

Formula
K2Rb2Na3
Alex-ID
agm010065045
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
429.67
ų
Cell a
9.2809
Å
Cell b
9.2809
Å
Cell c
13.3710
Å
α angle
56.69
°
β angle
56.69
°
γ angle
26.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Rb2Na3
K
2.00 · 28.6%
Rb
2.00 · 28.6%
Na
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0422
eV/atom
Formation energy
0.0411
eV/atom
Corrected total energy
-7.8089
eV
Raw total energy
-7.8089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4756
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_100_spg12

Decomposition

K Rb KNa2

Computed at

2024-05-30 05:04:13.472270

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: agm010065045).

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 agm010065045
data_agm010065045
_cell_length_a     9.28088
_cell_length_b     9.28088
_cell_length_c     13.37097
_cell_angle_alpha  56.69342
_cell_angle_beta   56.69342
_cell_angle_gamma  26.87228
_cell_volume       429.67417
_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 0.25018 0.25018 0.65961 1.00000
  K2 K 0.74982 0.74982 0.34039 1.00000
  Rb1 Rb 0.02048 0.02048 0.30499 1.00000
  Rb2 Rb 0.97952 0.97952 0.69501 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.31488 0.31488 0.03608 1.00000
  Na3 Na 0.68512 0.68512 0.96392 1.00000
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