Navigation

HEAS Data Platform · Materials Science Database

Rb(TlCd)3

Alexandria ALEX

Alex-ID: agm003548312 · Space group: R-3m (#166)

Basic Information

Formula
Rb(TlCd)3
Alex-ID
agm003548312
Elements
3
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
446.47
ų
Cell a
8.9326
Å
Cell b
8.9326
Å
Cell c
8.2670
Å
α angle
57.30
°
β angle
57.30
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(TlCd)3
Rb
2.00 · 14.3%
Tl
6.00 · 42.9%
Cd
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0472
eV/atom
Formation energy
-0.0239
eV/atom
Corrected total energy
-22.0090
eV
Raw total energy
-22.0090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0910
eV
DOS at Fermi level
5.3015
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_418_spg166

Decomposition

Rb5Tl11Cd2 Tl RbCd11

Computed at

2022-04-04 04:39:33.750362

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: agm003548312).

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 agm003548312
data_agm003548312
_cell_length_a     8.93260
_cell_length_b     8.93260
_cell_length_c     8.26700
_cell_angle_alpha  57.29891
_cell_angle_beta   57.29891
_cell_angle_gamma  60.00000
_cell_volume       446.47207
_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 0.37339 0.37339 0.87982 1.00000
  Rb2 Rb 0.62661 0.62661 0.12018 1.00000
  Tl1 Tl 0.67595 0.67584 0.58842 1.00000
  Tl2 Tl 0.67584 0.05979 0.58842 1.00000
  Tl3 Tl 0.05979 0.67595 0.58842 1.00000
  Tl4 Tl 0.94021 0.32405 0.41158 1.00000
  Tl5 Tl 0.32416 0.94021 0.41158 1.00000
  Tl6 Tl 0.32405 0.32416 0.41158 1.00000
  Cd1 Cd 0.05766 0.69876 0.18596 1.00000
  Cd2 Cd 0.05762 0.05766 0.18596 1.00000
  Cd3 Cd 0.69876 0.05762 0.18596 1.00000
  Cd4 Cd 0.30124 0.94238 0.81404 1.00000
  Cd5 Cd 0.94238 0.94234 0.81404 1.00000
  Cd6 Cd 0.94234 0.30124 0.81404 1.00000
Get direct link