Navigation

HEAS Data Platform · Materials Science Database

Rb2Ca(TlCd)2

Alexandria ALEX

Alex-ID: agm024808768 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb2Ca(TlCd)2
Alex-ID
agm024808768
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
294.70
ų
Cell a
13.0258
Å
Cell b
13.0258
Å
Cell c
13.0258
Å
α angle
22.94
°
β angle
22.94
°
γ angle
22.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Ca(TlCd)2
Rb
2.00 · 28.6%
Ca
1.00 · 14.3%
Tl
2.00 · 28.6%
Cd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-0.1855
eV/atom
Corrected total energy
-11.8151
eV
Raw total energy
-11.8151
eV

Electronic Structure

Indirect band gap
0.1388
eV
Direct band gap
0.3124
eV
DOS at Fermi level
3.3385
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

CaCd2 Rb8Tl11 Rb

Computed at

2025-04-17 15:15:54

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: agm024808768).

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 agm024808768
data_agm024808768
_cell_length_a     13.02582
_cell_length_b     13.02582
_cell_length_c     13.02582
_cell_angle_alpha  22.94183
_cell_angle_beta   22.94183
_cell_angle_gamma  22.94183
_cell_volume       294.70191
_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 0.88978 0.88978 0.88978 1.00000
  Rb2 Rb 0.11022 0.11022 0.11022 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.37723 0.37723 0.37723 1.00000
  Tl2 Tl 0.62277 0.62277 0.62277 1.00000
  Cd1 Cd 0.29064 0.29064 0.29064 1.00000
  Cd2 Cd 0.70936 0.70936 0.70936 1.00000
Get direct link