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K3Rb6H

Alexandria ALEX

Alex-ID: agm006002249 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
K3Rb6H
Alex-ID
agm006002249
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
1,493.63
ų
Cell a
8.3153
Å
Cell b
14.1577
Å
Cell c
14.1577
Å
α angle
116.34
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Rb6H
K
6.00 · 30.0%
Rb
12.00 · 60.0%
H
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0445
eV/atom
Formation energy
-0.0090
eV/atom
Corrected total energy
-24.8827
eV
Raw total energy
-24.8827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0429
eV
DOS at Fermi level
12.5490
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_588_spg36

Decomposition

K Rb KH

Computed at

2023-07-10 13:00:16.453132

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: agm006002249).

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 agm006002249
data_agm006002249
_cell_length_a     8.31530
_cell_length_b     14.15772
_cell_length_c     14.15772
_cell_angle_alpha  116.34390
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1493.63186
_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 0.60391 0.91210 0.75091 1.00000
  K2 K 0.10391 0.75091 0.91210 1.00000
  K3 K 0.10380 0.42023 0.57977 1.00000
  K4 K 0.60380 0.57977 0.42023 1.00000
  K5 K 0.10391 0.08790 0.24909 1.00000
  K6 K 0.60391 0.24909 0.08790 1.00000
  Rb1 Rb 0.10527 0.74715 0.58082 1.00000
  Rb2 Rb 0.60527 0.58082 0.74715 1.00000
  Rb3 Rb 0.24242 0.40267 0.90459 1.00000
  Rb4 Rb 0.74242 0.90459 0.40267 1.00000
  Rb5 Rb 0.10601 0.09168 0.90832 1.00000
  Rb6 Rb 0.77764 0.24397 0.75603 1.00000
  Rb7 Rb 0.27764 0.75603 0.24397 1.00000
  Rb8 Rb 0.60601 0.90832 0.09168 1.00000
  Rb9 Rb 0.24242 0.09541 0.59733 1.00000
  Rb10 Rb 0.74242 0.59733 0.09541 1.00000
  Rb11 Rb 0.10527 0.41918 0.25285 1.00000
  Rb12 Rb 0.60527 0.25285 0.41918 1.00000
  H1 H 0.09470 0.20796 0.79204 1.00000
  H2 H 0.59470 0.79204 0.20796 1.00000
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