Navigation

HEAS Data Platform · Materials Science Database

Rb(Cd3H)2

Alexandria ALEX

Alex-ID: agm097066489 · Space group: Cm (#8)

Basic Information

Formula
Rb(Cd3H)2
Alex-ID
agm097066489
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
213.35
ų
Cell a
4.9089
Å
Cell b
5.0646
Å
Cell c
10.1374
Å
α angle
93.19
°
β angle
76.00
°
γ angle
118.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(Cd3H)2
Rb
1.00 · 11.1%
Cd
6.00 · 66.7%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0777
eV/atom
Formation energy
-0.0172
eV/atom
Corrected total energy
-13.1428
eV
Raw total energy
-13.1428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8712
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1706_spg12

Decomposition

RbCd11 CdH4 Rb2CdH4

Computed at

2025-04-06 23:49:15

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: agm097066489).

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 agm097066489
data_agm097066489
_cell_length_a     4.90894
_cell_length_b     5.06456
_cell_length_c     10.13741
_cell_angle_alpha  93.18782
_cell_angle_beta   75.99667
_cell_angle_gamma  118.98251
_cell_volume       213.35319
_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 0.14568 0.91017 0.36888 1.00000
  Cd1 Cd 0.62987 0.57830 0.06763 1.00000
  Cd2 Cd 0.67778 0.24799 0.64313 1.00000
  Cd3 Cd 0.96310 0.24681 0.06969 1.00000
  Cd4 Cd 0.29880 0.55795 0.71128 1.00000
  Cd5 Cd 0.37774 0.96164 0.95511 1.00000
  Cd6 Cd 0.93671 0.89273 0.76982 1.00000
  H1 H 0.70337 0.86440 0.20681 1.00000
  H2 H 0.76695 0.24000 0.45764 1.00000
Get direct link