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Rb2(Na3Cd2)3

Alexandria ALEX

Alex-ID: agm005654919 · Space group: P6/mmm (#191)

Basic Information

Formula
Rb2(Na3Cd2)3
Alex-ID
agm005654919
Elements
3
Sites
17
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
636.58
ų
Cell a
6.7732
Å
Cell b
6.7732
Å
Cell c
16.0223
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2(Na3Cd2)3
Rb
2.00 · 11.8%
Na
9.00 · 52.9%
Cd
6.00 · 35.3%

Energy & Stability

Energy above hull
0.1161
eV/atom
Formation energy
0.0458
eV/atom
Corrected total energy
-18.5699
eV
Raw total energy
-18.5699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2678
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B6C9_22_spg191

Decomposition

Na6Cd7 Rb Na

Computed at

2023-06-18 20:46:11.888325

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: agm005654919).

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 agm005654919
data_agm005654919
_cell_length_a     6.77324
_cell_length_b     6.77324
_cell_length_c     16.02235
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       636.57559
_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 0.00000 0.00000 0.66829 1.00000
  Rb2 Rb 0.00000 0.00000 0.33171 1.00000
  Na1 Na 0.50000 0.00000 0.83570 1.00000
  Na2 Na 0.00000 0.50000 0.83570 1.00000
  Na3 Na 0.50000 0.50000 0.83570 1.00000
  Na4 Na 0.50000 0.00000 0.16430 1.00000
  Na5 Na 0.00000 0.50000 0.16430 1.00000
  Na6 Na 0.50000 0.50000 0.16430 1.00000
  Na7 Na 0.50000 0.00000 0.50000 1.00000
  Na8 Na 0.00000 0.50000 0.50000 1.00000
  Na9 Na 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.33333 0.66667 0.00000 1.00000
  Cd2 Cd 0.66667 0.33333 0.00000 1.00000
  Cd3 Cd 0.33333 0.66667 0.66770 1.00000
  Cd4 Cd 0.66667 0.33333 0.66770 1.00000
  Cd5 Cd 0.66667 0.33333 0.33230 1.00000
  Cd6 Cd 0.33333 0.66667 0.33230 1.00000
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