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K2Rb7Na

Alexandria ALEX

Alex-ID: agm003513541 · Space group: P3m1 (#156)

Basic Information

Formula
K2Rb7Na
Alex-ID
agm003513541
Elements
3
Sites
10
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
856.34
ų
Cell a
7.5421
Å
Cell b
7.5421
Å
Cell c
17.3834
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Rb7Na
K
2.00 · 20.0%
Rb
7.00 · 70.0%
Na
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0646
eV/atom
Formation energy
0.0644
eV/atom
Corrected total energy
-9.6527
eV
Raw total energy
-9.6527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
8.7128
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_245_spg156

Decomposition

K Rb KNa2

Computed at

2022-03-13 05:52:47.820186

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: agm003513541).

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 agm003513541
data_agm003513541
_cell_length_a     7.54209
_cell_length_b     7.54209
_cell_length_c     17.38337
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       856.34359
_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 0.33333 0.66667 0.76115 1.00000
  K2 K 0.66667 0.33333 0.34763 1.00000
  Rb1 Rb 0.66667 0.33333 0.59357 1.00000
  Rb2 Rb 0.66667 0.33333 0.85675 1.00000
  Rb3 Rb 0.00000 0.00000 0.67972 1.00000
  Rb4 Rb 0.00000 0.00000 0.23849 1.00000
  Rb5 Rb 0.33333 0.66667 0.45205 1.00000
  Rb6 Rb 0.33333 0.66667 0.03260 1.00000
  Rb7 Rb 0.66667 0.33333 0.10336 1.00000
  Na1 Na 0.00000 0.00000 0.95124 1.00000
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