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Rb12NaCd6

Alexandria ALEX

Alex-ID: agm006128488 · Space group: Im-3 (#204)

Alexandria Database API

Basic Information

Formula
Rb12NaCd6
Alex-ID
agm006128488
Elements
3
Sites
19
Space group
Im-3 (#204)
Crystal system
cubic
Volume
1,134.13
ų
Cell a
11.3788
Å
Cell b
11.3788
Å
Cell c
11.3788
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb12NaCd6
Rb
12.00 · 63.2%
Na
1.00 · 5.3%
Cd
6.00 · 31.6%

Energy & Stability

Energy above hull
0.0430
eV/atom
Formation energy
-0.0014
eV/atom
Corrected total energy
-18.4987
eV
Raw total energy
-18.4987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8772
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_79_spg148

Decomposition

Rb2Cd3 NaCd2 Rb

Computed at

2023-08-26 01:08:31.019337

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: agm006128488).

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 agm006128488
data_agm006128488
_cell_length_a     11.37875
_cell_length_b     11.37875
_cell_length_c     11.37875
_cell_angle_alpha  109.47121
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47124
_cell_volume       1134.12729
_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 0.29662 0.10932 0.81270 1.00000
  Rb2 Rb 0.29662 0.48392 0.18730 1.00000
  Rb3 Rb 0.70338 0.51608 0.81270 1.00000
  Rb4 Rb 0.70338 0.89068 0.18730 1.00000
  Rb5 Rb 0.10932 0.81270 0.29662 1.00000
  Rb6 Rb 0.48392 0.18730 0.29662 1.00000
  Rb7 Rb 0.51608 0.81270 0.70338 1.00000
  Rb8 Rb 0.89068 0.18730 0.70338 1.00000
  Rb9 Rb 0.81270 0.29662 0.10932 1.00000
  Rb10 Rb 0.18730 0.29662 0.48392 1.00000
  Rb11 Rb 0.81270 0.70338 0.51608 1.00000
  Rb12 Rb 0.18730 0.70338 0.89068 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.38849 0.50000 0.88849 1.00000
  Cd2 Cd 0.61151 0.50000 0.11151 1.00000
  Cd3 Cd 0.50000 0.88849 0.38849 1.00000
  Cd4 Cd 0.50000 0.11151 0.61151 1.00000
  Cd5 Cd 0.88849 0.38849 0.50000 1.00000
  Cd6 Cd 0.11151 0.61151 0.50000 1.00000
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