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Rb4Cd5Ag

Alexandria ALEX

Alex-ID: agm006132883 · Space group: I4 (#79)

Basic Information

Formula
Rb4Cd5Ag
Alex-ID
agm006132883
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
424.03
ų
Cell a
7.2600
Å
Cell b
8.4607
Å
Cell c
8.4607
Å
α angle
79.39
°
β angle
64.59
°
γ angle
64.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Cd5Ag
Rb
4.00 · 40.0%
Cd
5.00 · 50.0%
Ag
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0590
eV/atom
Formation energy
-0.0019
eV/atom
Corrected total energy
-11.3582
eV
Raw total energy
-11.3582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0121
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_213_spg79

Decomposition

Rb2Cd3Ag2 Rb2Cd3 Rb

Computed at

2023-10-17 22:25:40

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: agm006132883).

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 agm006132883
data_agm006132883
_cell_length_a     7.25997
_cell_length_b     8.46073
_cell_length_c     8.46072
_cell_angle_alpha  79.39280
_cell_angle_beta   64.59340
_cell_angle_gamma  64.59337
_cell_volume       424.03374
_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 0.85734 0.62507 0.76536 1.00000
  Rb2 Rb 0.62270 0.23464 0.62507 1.00000
  Rb3 Rb 0.48241 0.76536 0.37493 1.00000
  Rb4 Rb 0.24777 0.37493 0.23464 1.00000
  Cd1 Cd 0.23197 0.73898 0.88231 1.00000
  Cd2 Cd 0.11428 0.11769 0.73898 1.00000
  Cd3 Cd 0.97095 0.88231 0.26102 1.00000
  Cd4 Cd 0.85326 0.26102 0.11769 1.00000
  Cd5 Cd 0.35668 1.00000 0.00000 1.00000
  Ag1 Ag 0.75234 0.00000 1.00000 1.00000
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