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Rb6H

Alexandria ALEX

Alex-ID: agm006357733 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Rb6H
Alex-ID
agm006357733
Elements
2
Sites
28
Space group
R-3c (#167)
Crystal system
trigonal
Volume
1,964.11
ų
Cell a
12.5724
Å
Cell b
12.5724
Å
Cell c
12.5724
Å
α angle
84.80
°
β angle
84.80
°
γ angle
84.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb6H
Rb
24.00 · 85.7%
H
4.00 · 14.3%

Energy & Stability

Energy above hull
0.0557
eV/atom
Formation energy
-0.0098
eV/atom
Corrected total energy
-36.4543
eV
Raw total energy
-36.4543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0260
eV
DOS at Fermi level
18.1839
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6_367_spg167

Decomposition

RbH Rb

Computed at

2024-02-19 21:33:39

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: agm006357733).

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 agm006357733
data_agm006357733
_cell_length_a     12.57244
_cell_length_b     12.57244
_cell_length_c     12.57244
_cell_angle_alpha  84.79709
_cell_angle_beta   84.79709
_cell_angle_gamma  84.79709
_cell_volume       1964.11114
_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
  Rb1 Rb 0.75198 0.91282 0.06290 1.00000
  Rb2 Rb 0.08718 0.93710 0.24802 1.00000
  Rb3 Rb 0.25000 0.39332 0.10668 1.00000
  Rb4 Rb 0.58718 0.74802 0.43710 1.00000
  Rb5 Rb 0.60668 0.89332 0.75000 1.00000
  Rb6 Rb 0.89332 0.75000 0.60668 1.00000
  Rb7 Rb 0.25198 0.56290 0.41282 1.00000
  Rb8 Rb 0.56290 0.41282 0.25198 1.00000
  Rb9 Rb 0.93710 0.24802 0.08718 1.00000
  Rb10 Rb 0.06290 0.75198 0.91282 1.00000
  Rb11 Rb 0.43710 0.58718 0.74802 1.00000
  Rb12 Rb 0.39332 0.10668 0.25000 1.00000
  Rb13 Rb 0.74802 0.43710 0.58718 1.00000
  Rb14 Rb 0.10668 0.25000 0.39332 1.00000
  Rb15 Rb 0.41282 0.25198 0.56290 1.00000
  Rb16 Rb 0.75000 0.60668 0.89332 1.00000
  Rb17 Rb 0.91282 0.06290 0.75198 1.00000
  Rb18 Rb 0.24802 0.08718 0.93710 1.00000
  Rb19 Rb 0.41002 0.75000 0.08998 1.00000
  Rb20 Rb 0.25000 0.91002 0.58998 1.00000
  Rb21 Rb 0.91002 0.58998 0.25000 1.00000
  Rb22 Rb 0.08998 0.41002 0.75000 1.00000
  Rb23 Rb 0.75000 0.08998 0.41002 1.00000
  Rb24 Rb 0.58998 0.25000 0.91002 1.00000
  H1 H 0.17056 0.17056 0.17056 1.00000
  H2 H 0.67056 0.67056 0.67056 1.00000
  H3 H 0.82944 0.82944 0.82944 1.00000
  H4 H 0.32944 0.32944 0.32944 1.00000
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