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K2Rb5H6

Alexandria ALEX

Alex-ID: agm005673396 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
K2Rb5H6
Alex-ID
agm005673396
Elements
3
Sites
26
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
782.27
ų
Cell a
7.4401
Å
Cell b
7.4401
Å
Cell c
14.8155
Å
α angle
97.16
°
β angle
97.16
°
γ angle
74.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Rb5H6
K
4.00 · 15.4%
Rb
10.00 · 38.5%
H
12.00 · 46.2%

Energy & Stability

Energy above hull
0.0800
eV/atom
Formation energy
-0.1433
eV/atom
Corrected total energy
-56.6869
eV
Raw total energy
-56.6869
eV

Electronic Structure

Indirect band gap
0.1634
eV
Direct band gap
0.3179
eV
DOS at Fermi level
1.7002
Total magnetisation
1.9884
μB

Additional Information

Prototype ID

A2B5C6_93_spg15

Decomposition

RbH Rb KH

Computed at

2023-06-19 17:37:13.876482

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: agm005673396).

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 agm005673396
data_agm005673396
_cell_length_a     7.44009
_cell_length_b     7.44009
_cell_length_c     14.81552
_cell_angle_alpha  97.15780
_cell_angle_beta   97.15780
_cell_angle_gamma  74.98164
_cell_volume       782.27073
_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 0.22671 0.11900 0.53717 1.00000
  K2 K 0.88100 0.77329 0.96283 1.00000
  K3 K 0.77329 0.88100 0.46283 1.00000
  K4 K 0.11900 0.22671 0.03717 1.00000
  Rb1 Rb 0.60210 0.34061 0.90051 1.00000
  Rb2 Rb 0.65939 0.39790 0.59949 1.00000
  Rb3 Rb 0.39790 0.65939 0.09949 1.00000
  Rb4 Rb 0.34061 0.60210 0.40051 1.00000
  Rb5 Rb 0.70331 0.92771 0.71654 1.00000
  Rb6 Rb 0.07229 0.29669 0.78346 1.00000
  Rb7 Rb 0.29669 0.07229 0.28346 1.00000
  Rb8 Rb 0.92771 0.70331 0.21654 1.00000
  Rb9 Rb 0.27021 0.72979 0.75000 1.00000
  Rb10 Rb 0.72979 0.27021 0.25000 1.00000
  H1 H 0.96080 0.04788 0.62889 1.00000
  H2 H 0.95212 0.03920 0.87111 1.00000
  H3 H 0.03920 0.95212 0.37111 1.00000
  H4 H 0.04788 0.96080 0.12889 1.00000
  H5 H 0.41062 0.28293 0.70757 1.00000
  H6 H 0.71707 0.58938 0.79243 1.00000
  H7 H 0.58938 0.71707 0.29243 1.00000
  H8 H 0.28293 0.41062 0.20757 1.00000
  H9 H 0.48803 0.78768 0.56544 1.00000
  H10 H 0.21232 0.51197 0.93456 1.00000
  H11 H 0.51197 0.21232 0.43456 1.00000
  H12 H 0.78768 0.48803 0.06544 1.00000
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