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K3Rb8Na3

Alexandria ALEX

Alex-ID: agm005687945 · Space group: C2/m (#12)

Basic Information

Formula
K3Rb8Na3
Alex-ID
agm005687945
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,061.23
ų
Cell a
6.3226
Å
Cell b
17.5941
Å
Cell c
11.6863
Å
α angle
58.08
°
β angle
74.31
°
γ angle
79.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Rb8Na3
K
3.00 · 21.4%
Rb
8.00 · 57.1%
Na
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0299
eV/atom
Formation energy
0.0293
eV/atom
Corrected total energy
-14.5937
eV
Raw total energy
-14.5937
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0159
eV
DOS at Fermi level
10.0160
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_62_spg12

Decomposition

K Rb KNa2

Computed at

2023-06-29 18:17:52.187689

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: agm005687945).

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 agm005687945
data_agm005687945
_cell_length_a     6.32259
_cell_length_b     17.59410
_cell_length_c     11.68627
_cell_angle_alpha  58.08280
_cell_angle_beta   74.30516
_cell_angle_gamma  79.64894
_cell_volume       1061.23283
_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 0.38626 0.53389 0.69358 1.00000
  K2 K 0.61374 0.46611 0.30642 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.14108 0.22886 0.48898 1.00000
  Rb2 Rb 0.85892 0.77114 0.51102 1.00000
  Rb3 Rb 0.81694 0.27548 0.09064 1.00000
  Rb4 Rb 0.18306 0.72452 0.90936 1.00000
  Rb5 Rb 0.51981 0.75152 0.20885 1.00000
  Rb6 Rb 0.48019 0.24848 0.79115 1.00000
  Rb7 Rb 0.33575 0.01846 0.31005 1.00000
  Rb8 Rb 0.66425 0.98154 0.68995 1.00000
  Na1 Na 0.00000 0.50000 0.50000 1.00000
  Na2 Na 0.77020 0.55302 0.90658 1.00000
  Na3 Na 0.22980 0.44698 0.09342 1.00000
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