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Rb2CdH4

Alexandria ALEX

Alex-ID: agm006834072 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Rb2CdH4
Alex-ID
agm006834072
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
306.09
ų
Cell a
6.3424
Å
Cell b
6.3424
Å
Cell c
8.7316
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2CdH4
Rb
4.00 · 28.6%
Cd
2.00 · 14.3%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0157
eV/atom
Formation energy
-0.2165
eV/atom
Corrected total energy
-34.6657
eV
Raw total energy
-34.6657
eV

Electronic Structure

Indirect band gap
3.4039
eV
Direct band gap
3.6184
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_739_spg5

Decomposition

Rb2CdH4

Computed at

2024-01-27 15:00:21.056930

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: agm006834072).

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 agm006834072
data_agm006834072
_cell_length_a     6.34242
_cell_length_b     6.34242
_cell_length_c     8.73160
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.37011
_cell_volume       306.09451
_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 0.81104 0.18896 0.25000 1.00000
  Rb2 Rb 0.18896 0.81104 0.75000 1.00000
  Rb3 Rb 0.50000 0.50000 0.50000 1.00000
  Rb4 Rb 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.15025 0.84975 0.25000 1.00000
  Cd2 Cd 0.84975 0.15025 0.75000 1.00000
  H1 H 0.18277 0.28236 0.75000 1.00000
  H2 H 0.71764 0.81723 0.75000 1.00000
  H3 H 0.75334 0.24666 0.92166 1.00000
  H4 H 0.75334 0.24666 0.57834 1.00000
  H5 H 0.24666 0.75334 0.07834 1.00000
  H6 H 0.24666 0.75334 0.42166 1.00000
  H7 H 0.81723 0.71764 0.25000 1.00000
  H8 H 0.28236 0.18277 0.25000 1.00000
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