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K3(Rb4Na)2

Alexandria ALEX

Alex-ID: agm003355862 · Space group: C2/m (#12)

Basic Information

Formula
K3(Rb4Na)2
Alex-ID
agm003355862
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,061.90
ų
Cell a
8.6193
Å
Cell b
12.7006
Å
Cell c
11.6630
Å
α angle
122.99
°
β angle
96.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(Rb4Na)2
K
3.00 · 23.1%
Rb
8.00 · 61.5%
Na
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0499
eV/atom
Formation energy
0.0496
eV/atom
Corrected total energy
-13.0409
eV
Raw total energy
-13.0409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5903
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_140_spg12

Decomposition

K Rb KNa2

Computed at

2022-02-03 08:30:31.667657

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: agm003355862).

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 agm003355862
data_agm003355862
_cell_length_a     8.61927
_cell_length_b     12.70058
_cell_length_c     11.66296
_cell_angle_alpha  122.98940
_cell_angle_beta   96.22724
_cell_angle_gamma  90.00000
_cell_volume       1061.90079
_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 0.50000 0.00000 0.00000 1.00000
  K2 K 1.00000 0.16905 0.00000 1.00000
  K3 K 0.00000 0.83095 1.00000 1.00000
  Rb1 Rb 0.86711 0.59490 0.18980 1.00000
  Rb2 Rb 0.13289 0.40510 0.81020 1.00000
  Rb3 Rb 0.83409 0.19618 0.39235 1.00000
  Rb4 Rb 0.16591 0.80382 0.60765 1.00000
  Rb5 Rb 0.56986 0.56196 0.73882 1.00000
  Rb6 Rb 0.56986 0.17686 0.73882 1.00000
  Rb7 Rb 0.43014 0.82314 0.26118 1.00000
  Rb8 Rb 0.43014 0.43804 0.26118 1.00000
  Na1 Na 0.31603 0.19173 0.38345 1.00000
  Na2 Na 0.68397 0.80827 0.61655 1.00000
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