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Rb4NaCd

Alexandria ALEX

Alex-ID: agm005804452 · Space group: I4/mcm (#140)

Basic Information

Formula
Rb4NaCd
Alex-ID
agm005804452
Elements
3
Sites
12
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
778.14
ų
Cell a
9.5418
Å
Cell b
9.5418
Å
Cell c
10.8889
Å
α angle
115.99
°
β angle
115.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4NaCd
Rb
8.00 · 66.7%
Na
2.00 · 16.7%
Cd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0494
eV/atom
Formation energy
0.0161
eV/atom
Corrected total energy
-12.0321
eV
Raw total energy
-12.0321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7424
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_160_spg140

Decomposition

Na6Cd7 Rb Na

Computed at

2023-07-30 17:50:11.083614

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: agm005804452).

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 agm005804452
data_agm005804452
_cell_length_a     9.54184
_cell_length_b     9.54184
_cell_length_c     10.88889
_cell_angle_alpha  115.98561
_cell_angle_beta   115.98562
_cell_angle_gamma  90.00000
_cell_volume       778.14050
_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 0.46213 0.96213 0.27281 1.00000
  Rb2 Rb 0.96213 0.81068 0.27281 1.00000
  Rb3 Rb 0.31068 0.46213 0.27281 1.00000
  Rb4 Rb 0.68932 0.53787 0.72719 1.00000
  Rb5 Rb 0.03787 0.18932 0.72719 1.00000
  Rb6 Rb 0.53787 0.03787 0.72719 1.00000
  Rb7 Rb 0.18932 0.68932 0.72719 1.00000
  Rb8 Rb 0.81068 0.31068 0.27281 1.00000
  Na1 Na 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.25000 0.25000 0.50000 1.00000
  Cd2 Cd 0.75000 0.75000 0.50000 1.00000
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