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K6RbNa2H

Alexandria ALEX

Alex-ID: agm004984635 · Space group: P-1 (#2)

Basic Information

Formula
K6RbNa2H
Alex-ID
agm004984635
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
551.94
ų
Cell a
7.4007
Å
Cell b
11.2040
Å
Cell c
7.6783
Å
α angle
114.49
°
β angle
96.09
°
γ angle
102.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6RbNa2H
K
6.00 · 60.0%
Rb
1.00 · 10.0%
Na
2.00 · 20.0%
H
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0579
eV/atom
Formation energy
0.0040
eV/atom
Corrected total energy
-13.4184
eV
Raw total energy
-13.4184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0655
eV
DOS at Fermi level
5.7927
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1336_spg2

Decomposition

KH K KNa2 Rb

Computed at

2022-07-23 17:56:51.423155

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: agm004984635).

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 agm004984635
data_agm004984635
_cell_length_a     7.40069
_cell_length_b     11.20396
_cell_length_c     7.67826
_cell_angle_alpha  114.49251
_cell_angle_beta   96.08949
_cell_angle_gamma  102.43490
_cell_volume       551.93858
_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 0.76402 0.99564 0.28067 1.00000
  K2 K 0.67240 0.75748 0.65849 1.00000
  K3 K 0.23562 0.00531 0.71895 1.00000
  K4 K 0.85111 0.20387 0.95994 1.00000
  K5 K 0.32736 0.24316 0.34030 1.00000
  K6 K 0.14835 0.79699 0.04005 1.00000
  Rb1 Rb 0.49971 0.50037 0.99921 1.00000
  Na1 Na 0.90814 0.40881 0.62617 1.00000
  Na2 Na 0.09203 0.59160 0.37400 1.00000
  H1 H 0.00021 0.00072 0.00017 1.00000
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