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K2RbH7

Alexandria ALEX

Alex-ID: agm006201769 · Space group: P-1 (#2)

Basic Information

Formula
K2RbH7
Alex-ID
agm006201769
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
180.98
ų
Cell a
7.4653
Å
Cell b
7.6448
Å
Cell c
4.7039
Å
α angle
101.22
°
β angle
81.56
°
γ angle
136.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2RbH7
H
7.00 · 70.0%
K
2.00 · 20.0%
Rb
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
-0.1696
eV/atom
Corrected total energy
-27.5459
eV
Raw total energy
-27.5459
eV

Electronic Structure

Indirect band gap
2.7575
eV
Direct band gap
2.7575
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1035_spg12

Decomposition

RbH7 RbH KH

Computed at

2024-02-01 10:07:05

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: agm006201769).

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 agm006201769
data_agm006201769
_cell_length_a     7.46530
_cell_length_b     7.64478
_cell_length_c     4.70393
_cell_angle_alpha  101.21668
_cell_angle_beta   81.55879
_cell_angle_gamma  136.58242
_cell_volume       180.98221
_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
  H1 H 0.10641 0.68926 0.11611 1.00000
  H2 H 0.84194 0.02399 0.97998 1.00000
  H3 H 0.72207 0.96592 0.90178 1.00000
  H4 H 0.17451 0.15563 0.31472 1.00000
  H5 H 0.47293 0.85542 0.54644 1.00000
  H6 H 0.22572 0.74623 0.19455 1.00000
  H7 H 0.77048 0.55497 0.77569 1.00000
  K1 K 0.27851 0.05227 0.76034 1.00000
  K2 K 0.66667 0.65809 0.33017 1.00000
  Rb1 Rb 0.97314 0.35559 0.54837 1.00000
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