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KRb2Na3

Alexandria ALEX

Alex-ID: agm071715399 · Space group: P6/mmm (#191)

Basic Information

Formula
KRb2Na3
Alex-ID
agm071715399
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
385.01
ų
Cell a
7.9350
Å
Cell b
7.9350
Å
Cell c
7.0606
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb2Na3
K
1.00 · 16.7%
Rb
2.00 · 33.3%
Na
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1033
eV/atom
Formation energy
0.1025
eV/atom
Corrected total energy
-6.3795
eV
Raw total energy
-6.3795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.1894
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

Na Rb KNa2

Computed at

2024-09-13 13:32:35.821862

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: agm071715399).

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 agm071715399
data_agm071715399
_cell_length_a     7.93503
_cell_length_b     7.93503
_cell_length_c     7.06064
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       385.01033
_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 0.00000 0.00000 1.00000
  Rb1 Rb 0.66667 0.33333 0.00000 1.00000
  Rb2 Rb 0.33333 0.66667 0.00000 1.00000
  Na1 Na 0.50000 0.00000 0.50000 1.00000
  Na2 Na 0.00000 0.50000 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
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