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RbZnH6Ru

Alexandria ALEX

Alex-ID: agm007660286 · Space group: P1 (#1)

Basic Information

Formula
RbZnH6Ru
Alex-ID
agm007660286
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
105.15
ų
Cell a
4.8102
Å
Cell b
3.9403
Å
Cell c
6.1565
Å
α angle
90.26
°
β angle
82.67
°
γ angle
65.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbZnH6Ru
Rb
1.00 · 11.1%
Zn
1.00 · 11.1%
H
6.00 · 66.7%
Ru
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0479
eV/atom
Formation energy
-0.1725
eV/atom
Corrected total energy
-32.5126
eV
Raw total energy
-32.5126
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.5728
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

ZnH6Ru Rb2ZnH6Ru

Computed at

2024-12-21 14:45:10

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: agm007660286).

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 agm007660286
data_agm007660286
_cell_length_a     4.81015
_cell_length_b     3.94027
_cell_length_c     6.15649
_cell_angle_alpha  90.26200
_cell_angle_beta   82.67444
_cell_angle_gamma  65.55561
_cell_volume       105.14698
_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 0.08635 0.90711 0.03099 1.00000
  Zn1 Zn 0.69846 0.60403 0.54837 1.00000
  H1 H 0.57704 0.14773 0.68577 1.00000
  H2 H 0.04386 0.43131 0.33084 1.00000
  H3 H 0.51771 0.40072 0.31382 1.00000
  H4 H 0.51882 0.98371 0.31479 1.00000
  H5 H 0.24128 0.77948 0.53445 1.00000
  H6 H 0.01009 0.44230 0.73216 1.00000
  Ru1 Ru 0.30645 0.30338 0.50890 1.00000
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