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Rb5H4

Alexandria ALEX

Alex-ID: agm006249807 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb5H4
Alex-ID
agm006249807
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
646.70
ų
Cell a
10.8509
Å
Cell b
10.8509
Å
Cell c
10.8509
Å
α angle
94.29
°
β angle
94.29
°
γ angle
148.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5H4
Rb
5.00 · 55.6%
H
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2313
eV/atom
Formation energy
0.0275
eV/atom
Corrected total energy
-17.5491
eV
Raw total energy
-17.5491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1454
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_444_spg12

Decomposition

RbH Rb

Computed at

2024-02-19 20:03:06

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: agm006249807).

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 agm006249807
data_agm006249807
_cell_length_a     10.85092
_cell_length_b     10.85092
_cell_length_c     10.85092
_cell_angle_alpha  94.29173
_cell_angle_beta   94.29173
_cell_angle_gamma  148.24763
_cell_volume       646.69755
_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 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.33108 0.33108 0.66215 1.00000
  Rb3 Rb 0.66892 0.66892 0.33785 1.00000
  Rb4 Rb 0.66892 0.33108 0.00000 1.00000
  Rb5 Rb 0.33108 0.66892 0.00000 1.00000
  H1 H 0.47453 0.00000 0.47453 1.00000
  H2 H 0.52547 0.00000 0.52547 1.00000
  H3 H 0.00000 0.47453 0.47453 1.00000
  H4 H 0.00000 0.52547 0.52547 1.00000
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