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Rb4CdH5

Alexandria ALEX

Alex-ID: agm006532776 · Space group: I4 (#79)

Basic Information

Formula
Rb4CdH5
Alex-ID
agm006532776
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
240.31
ų
Cell a
7.0287
Å
Cell b
7.0287
Å
Cell c
7.0287
Å
α angle
100.17
°
β angle
100.17
°
γ angle
130.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4CdH5
Rb
4.00 · 40.0%
Cd
1.00 · 10.0%
H
5.00 · 50.0%

Energy & Stability

Energy above hull
0.1556
eV/atom
Formation energy
-0.0675
eV/atom
Corrected total energy
-21.6671
eV
Raw total energy
-21.6671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_355_spg79

Decomposition

Rb3Cd16 Rb3CdH5 RbH

Computed at

2024-01-29 01:56:19.550931

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: agm006532776).

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 agm006532776
data_agm006532776
_cell_length_a     7.02867
_cell_length_b     7.02867
_cell_length_c     7.02867
_cell_angle_alpha  100.17375
_cell_angle_beta   100.17375
_cell_angle_gamma  130.29569
_cell_volume       240.31439
_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 0.60456 0.77492 0.40439 1.00000
  Rb2 Rb 0.20016 0.60456 0.82964 1.00000
  Rb3 Rb 0.77492 0.37053 0.17036 1.00000
  Rb4 Rb 0.37053 0.20016 0.59561 1.00000
  Cd1 Cd 0.94621 0.94621 0.00000 1.00000
  H1 H 0.06198 0.22067 0.29386 1.00000
  H2 H 0.76811 0.06198 0.84131 1.00000
  H3 H 0.22067 0.92681 0.15869 1.00000
  H4 H 0.92681 0.76811 0.70614 1.00000
  H5 H 0.61576 0.61576 0.00000 1.00000
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