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Rb2Zn3H8

Alexandria ALEX

Alex-ID: agm003355165 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Zn3H8
Alex-ID
agm003355165
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
178.87
ų
Cell a
5.1507
Å
Cell b
5.8730
Å
Cell c
6.9009
Å
α angle
115.18
°
β angle
106.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Zn3H8
Rb
2.00 · 15.4%
Zn
3.00 · 23.1%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1607
eV/atom
Formation energy
-0.0311
eV/atom
Corrected total energy
-32.0925
eV
Raw total energy
-32.0925
eV

Electronic Structure

Indirect band gap
1.4932
eV
Direct band gap
2.2064
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_9_spg12

Decomposition

RbZnH3 RbZn2H5

Computed at

2022-02-03 06:11:43.881274

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: agm003355165).

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 agm003355165
data_agm003355165
_cell_length_a     5.15069
_cell_length_b     5.87303
_cell_length_c     6.90088
_cell_angle_alpha  115.18408
_cell_angle_beta   106.92699
_cell_angle_gamma  90.00000
_cell_volume       178.86518
_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 0.32940 0.28627 0.57254 1.00000
  Rb2 Rb 0.67060 0.71373 0.42746 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.25989 0.00000 1.00000
  Zn3 Zn 1.00000 0.74011 1.00000 1.00000
  H1 H 0.01065 0.59801 0.19601 1.00000
  H2 H 0.98935 0.40199 0.80399 1.00000
  H3 H 0.93311 0.08794 0.17587 1.00000
  H4 H 0.06689 0.91206 0.82413 1.00000
  H5 H 0.63831 0.72542 0.85896 1.00000
  H6 H 0.63831 0.13354 0.85896 1.00000
  H7 H 0.36169 0.86646 0.14104 1.00000
  H8 H 0.36169 0.27458 0.14104 1.00000
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