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K5RbH6

Alexandria ALEX

Alex-ID: agm006758261 · Space group: C2/m (#12)

Basic Information

Formula
K5RbH6
Alex-ID
agm006758261
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
276.81
ų
Cell a
9.0052
Å
Cell b
9.0052
Å
Cell c
8.0550
Å
α angle
77.09
°
β angle
77.09
°
γ angle
25.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5RbH6
K
5.00 · 41.7%
Rb
1.00 · 8.3%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-0.2580
eV/atom
Corrected total energy
-29.0132
eV
Raw total energy
-29.0132
eV

Electronic Structure

Indirect band gap
3.3092
eV
Direct band gap
3.3117
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C6_295_spg44

Decomposition

RbH KH

Computed at

2024-11-01 21:20:53.827840

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: agm006758261).

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 agm006758261
data_agm006758261
_cell_length_a     9.00520
_cell_length_b     9.00520
_cell_length_c     8.05501
_cell_angle_alpha  77.08835
_cell_angle_beta   77.08835
_cell_angle_gamma  25.80865
_cell_volume       276.81333
_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 0.16779 0.16779 0.16332 1.00000
  K2 K 0.83221 0.83221 0.83668 1.00000
  K3 K 0.50000 0.50000 0.00000 1.00000
  K4 K 0.16780 0.16780 0.66861 1.00000
  K5 K 0.83220 0.83220 0.33139 1.00000
  Rb1 Rb 0.50000 0.50000 0.50000 1.00000
  H1 H 0.67012 0.67012 0.41394 1.00000
  H2 H 0.33278 0.33278 0.08313 1.00000
  H3 H 0.32988 0.32988 0.58606 1.00000
  H4 H 0.99979 0.99979 0.76004 1.00000
  H5 H 0.00021 0.00021 0.23996 1.00000
  H6 H 0.66722 0.66722 0.91687 1.00000
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