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CsRb2CdH5

Alexandria ALEX

Alex-ID: agm005146608 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
CsRb2CdH5
Alex-ID
agm005146608
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
405.36
ų
Cell a
8.0911
Å
Cell b
8.0911
Å
Cell c
8.4305
Å
α angle
118.68
°
β angle
118.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRb2CdH5
Cs
2.00 · 11.1%
Rb
4.00 · 22.2%
Cd
2.00 · 11.1%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2415
eV/atom
Corrected total energy
-44.1749
eV
Raw total energy
-44.1749
eV

Electronic Structure

Indirect band gap
2.8163
eV
Direct band gap
2.8163
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

CsRb2CdH5

Computed at

2023-01-07 21:13:43.270531

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: agm005146608).

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 agm005146608
data_agm005146608
_cell_length_a     8.09113
_cell_length_b     8.09113
_cell_length_c     8.43046
_cell_angle_alpha  118.67721
_cell_angle_beta   118.67721
_cell_angle_gamma  90.00000
_cell_volume       405.36054
_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
  Cs1 Cs 0.25000 0.25000 0.50000 1.00000
  Cs2 Cs 0.75000 0.75000 0.50000 1.00000
  Rb1 Rb 0.18129 0.31871 0.00000 1.00000
  Rb2 Rb 0.68129 0.18129 0.00000 1.00000
  Rb3 Rb 0.31871 0.81871 1.00000 1.00000
  Rb4 Rb 0.81871 0.68129 0.00000 1.00000
  Cd1 Cd 0.25000 0.75000 0.50000 1.00000
  Cd2 Cd 0.75000 0.25000 0.50000 1.00000
  H1 H 0.03056 0.53056 0.31655 1.00000
  H2 H 0.71401 0.21401 0.68345 1.00000
  H3 H 0.96944 0.46944 0.68345 1.00000
  H4 H 0.21401 0.96944 0.68345 1.00000
  H5 H 0.46944 0.71401 0.68345 1.00000
  H6 H 0.78599 0.03056 0.31655 1.00000
  H7 H 0.53056 0.28599 0.31655 1.00000
  H8 H 0.28599 0.78599 0.31655 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
  H10 H 0.00000 0.00000 0.00000 1.00000
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