Navigation

HEAS Data Platform · Materials Science Database

Tl(CdRh)3

Alexandria ALEX

Alex-ID: agm050606709 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tl(CdRh)3
Alex-ID
agm050606709
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
133.93
ų
Cell a
5.5764
Å
Cell b
5.5764
Å
Cell c
5.5764
Å
α angle
109.38
°
β angle
109.38
°
γ angle
109.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(CdRh)3
Tl
1.00 · 14.3%
Cd
3.00 · 42.9%
Rh
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1083
eV/atom
Corrected total energy
-27.9495
eV
Raw total energy
-27.9495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0666
eV
DOS at Fermi level
1.0652
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_274_spg1

Decomposition

Tl(CdRh)3

Computed at

2025-01-16 01:34:29

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: agm050606709).

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 agm050606709
data_agm050606709
_cell_length_a     5.57642
_cell_length_b     5.57642
_cell_length_c     5.57642
_cell_angle_alpha  109.38092
_cell_angle_beta   109.38092
_cell_angle_gamma  109.38092
_cell_volume       133.93281
_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
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.50000 1.00000
  Cd3 Cd 0.00000 0.50000 0.00000 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
  Rh2 Rh 0.50000 0.50000 0.00000 1.00000
  Rh3 Rh 0.50000 0.00000 0.50000 1.00000
Get direct link