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KRbH

Alexandria ALEX

Alex-ID: agm002078552 · Space group: C2 (#5)

Basic Information

Formula
KRbH
Alex-ID
agm002078552
Elements
3
Sites
6
Space group
C2 (#5)
Crystal system
monoclinic
Volume
241.13
ų
Cell a
4.3263
Å
Cell b
4.3281
Å
Cell c
15.0586
Å
α angle
97.95
°
β angle
90.12
°
γ angle
119.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRbH
K
2.00 · 33.3%
Rb
2.00 · 33.3%
H
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0703
eV/atom
Formation energy
-0.1077
eV/atom
Corrected total energy
-11.2654
eV
Raw total energy
-11.2654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
2.1189
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_5554_spg5

Decomposition

Rb KH

Computed at

2021-11-09 07:11:09.297843

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: agm002078552).

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 agm002078552
data_agm002078552
_cell_length_a     4.32630
_cell_length_b     4.32810
_cell_length_c     15.05858
_cell_angle_alpha  97.95307
_cell_angle_beta   90.12203
_cell_angle_gamma  119.95030
_cell_volume       241.12826
_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 0.73404 0.88047 0.21459 1.00000
  K2 K 0.21794 0.88251 0.71458 1.00000
  Rb1 Rb 0.47843 0.40538 0.49083 1.00000
  Rb2 Rb 0.95919 0.35997 0.93835 1.00000
  H1 H 0.58639 0.61722 0.82028 1.00000
  H2 H 0.85019 0.14815 0.60892 1.00000
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