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K5Rb4Na3

Alexandria ALEX

Alex-ID: agm005693205 · Space group: C2/m (#12)

Basic Information

Formula
K5Rb4Na3
Alex-ID
agm005693205
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
844.78
ų
Cell a
7.6854
Å
Cell b
10.9386
Å
Cell c
11.8944
Å
α angle
98.84
°
β angle
71.15
°
γ angle
69.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Rb4Na3
K
5.00 · 41.7%
Rb
4.00 · 33.3%
Na
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0528
eV/atom
Formation energy
0.0522
eV/atom
Corrected total energy
-12.7117
eV
Raw total energy
-12.7117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
8.4840
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_58_spg12

Decomposition

K Rb KNa2

Computed at

2023-06-29 16:51:46.535218

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: agm005693205).

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 agm005693205
data_agm005693205
_cell_length_a     7.68540
_cell_length_b     10.93857
_cell_length_c     11.89437
_cell_angle_alpha  98.83597
_cell_angle_beta   71.15141
_cell_angle_gamma  69.43324
_cell_volume       844.77800
_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 0.65707 0.88826 0.79760 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  K3 K 0.54276 0.69019 0.22429 1.00000
  K4 K 0.45724 0.30981 0.77571 1.00000
  K5 K 0.34293 0.11174 0.20240 1.00000
  Rb1 Rb 0.16180 0.75217 0.92423 1.00000
  Rb2 Rb 0.16936 0.03660 0.62467 1.00000
  Rb3 Rb 0.83064 0.96340 0.37533 1.00000
  Rb4 Rb 0.83820 0.24783 0.07577 1.00000
  Na1 Na 0.17779 0.49702 0.14741 1.00000
  Na2 Na 0.50000 0.50000 0.50000 1.00000
  Na3 Na 0.82221 0.50298 0.85259 1.00000
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