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K7Rb2H

Alexandria ALEX

Alex-ID: agm007546483 · Space group: Cm (#8)

Basic Information

Formula
K7Rb2H
Alex-ID
agm007546483
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
694.20
ų
Cell a
9.3051
Å
Cell b
9.3051
Å
Cell c
10.2935
Å
α angle
63.65
°
β angle
63.65
°
γ angle
89.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K7Rb2H
K
7.00 · 70.0%
Rb
2.00 · 20.0%
H
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1020
eV/atom
Formation energy
0.0485
eV/atom
Corrected total energy
-12.4047
eV
Raw total energy
-12.4047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
7.2362
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_267_spg139

Decomposition

K Rb KH

Computed at

2024-03-16 09:59:11.587809

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: agm007546483).

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 agm007546483
data_agm007546483
_cell_length_a     9.30513
_cell_length_b     9.30513
_cell_length_c     10.29353
_cell_angle_alpha  63.64993
_cell_angle_beta   63.64993
_cell_angle_gamma  89.90061
_cell_volume       694.19941
_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 0.77617 0.77617 0.02465 1.00000
  K2 K 0.27258 0.27258 0.45040 1.00000
  K3 K 0.19942 0.19942 0.02534 1.00000
  K4 K 0.77788 0.20047 0.02361 1.00000
  K5 K 0.80312 0.80312 0.40721 1.00000
  K6 K 0.20047 0.77788 0.02361 1.00000
  K7 K 0.55861 0.55861 0.87853 1.00000
  Rb1 Rb 0.23417 0.72728 0.54175 1.00000
  Rb2 Rb 0.72728 0.23417 0.54175 1.00000
  H1 H 0.96076 0.96076 0.08039 1.00000
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