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RbH2

Alexandria ALEX

Alex-ID: agm007361607 · Space group: I4_1/amd (#141)

Basic Information

Formula
RbH2
Alex-ID
agm007361607
Elements
2
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
376.93
ų
Cell a
10.7722
Å
Cell b
10.7722
Å
Cell c
10.7722
Å
α angle
146.62
°
β angle
146.62
°
γ angle
47.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbH2
Rb
4.00 · 33.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1893
eV/atom
Formation energy
0.0006
eV/atom
Corrected total energy
-29.7812
eV
Raw total energy
-29.7812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0554
eV
DOS at Fermi level
4.0281
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_7092_spg88

Decomposition

RbH7 RbH

Computed at

2024-02-13 10:49:08

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: agm007361607).

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 agm007361607
data_agm007361607
_cell_length_a     10.77224
_cell_length_b     10.77224
_cell_length_c     10.77224
_cell_angle_alpha  146.61639
_cell_angle_beta   146.61639
_cell_angle_gamma  47.93212
_cell_volume       376.93183
_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 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  Rb4 Rb 0.75000 0.25000 0.50000 1.00000
  H1 H 0.95862 0.39617 0.56239 1.00000
  H2 H 0.83377 0.39623 0.43761 1.00000
  H3 H 0.14617 0.08377 0.93755 1.00000
  H4 H 0.14623 0.20862 0.06245 1.00000
  H5 H 0.79138 0.85383 0.93761 1.00000
  H6 H 0.91623 0.85377 0.06239 1.00000
  H7 H 0.60383 0.16623 0.56245 1.00000
  H8 H 0.60377 0.04138 0.43755 1.00000
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