Navigation

HEAS Data Platform · Materials Science Database

Rb2Cd3

Alexandria ALEX

Alex-ID: agm005529982 · Space group: P-3m1 (#164)

Basic Information

Formula
Rb2Cd3
Alex-ID
agm005529982
Elements
2
Sites
5
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
231.93
ų
Cell a
5.0291
Å
Cell b
5.0291
Å
Cell c
10.5889
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Cd3
Rb
2.00 · 40.0%
Cd
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-0.0572
eV/atom
Corrected total energy
-4.9917
eV
Raw total energy
-4.9917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0716
eV
DOS at Fermi level
1.7684
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_113_spg164

Decomposition

Rb2Cd3

Computed at

2023-05-27 08:27:51.678651

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: agm005529982).

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 agm005529982
data_agm005529982
_cell_length_a     5.02910
_cell_length_b     5.02910
_cell_length_c     10.58893
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       231.93315
_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 0.66667 0.33333 0.29910 1.00000
  Rb2 Rb 0.33333 0.66667 0.70090 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.66667 0.33333 0.94573 1.00000
  Cd3 Cd 0.33333 0.66667 0.05427 1.00000
Get direct link