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RbLa(CdH4)2

Alexandria ALEX

Alex-ID: agm007441676 · Space group: C2 (#5)

Basic Information

Formula
RbLa(CdH4)2
Alex-ID
agm007441676
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
182.13
ų
Cell a
5.1862
Å
Cell b
5.1862
Å
Cell c
8.5359
Å
α angle
64.01
°
β angle
116.01
°
γ angle
110.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbLa(CdH4)2
Rb
1.00 · 8.3%
La
1.00 · 8.3%
Cd
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1173
eV/atom
Formation energy
-0.1978
eV/atom
Corrected total energy
-36.0341
eV
Raw total energy
-36.0341
eV

Electronic Structure

Indirect band gap
2.0617
eV
Direct band gap
2.4968
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_323_spg148

Decomposition

LaH3 RbCd11 Rb2CdH4 CdH4

Computed at

2025-05-28 05:58:34

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: agm007441676).

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 agm007441676
data_agm007441676
_cell_length_a     5.18625
_cell_length_b     5.18617
_cell_length_c     8.53591
_cell_angle_alpha  64.00919
_cell_angle_beta   116.01425
_cell_angle_gamma  110.15526
_cell_volume       182.13158
_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 0.99395 0.99273 0.50039 1.00000
  La1 La 0.05869 0.05876 0.00003 1.00000
  Cd1 Cd 0.48184 0.55637 0.20724 1.00000
  Cd2 Cd 0.55614 0.48182 0.79272 1.00000
  H1 H 0.60558 0.16900 0.03144 1.00000
  H2 H 0.34115 0.15895 0.28211 1.00000
  H3 H 0.86127 0.65724 0.22735 1.00000
  H4 H 0.16923 0.60535 0.96838 1.00000
  H5 H 0.15842 0.34194 0.71793 1.00000
  H6 H 0.65770 0.86121 0.77271 1.00000
  H7 H 0.75307 0.36232 0.71348 1.00000
  H8 H 0.36296 0.75431 0.28623 1.00000
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