Navigation

HEAS Data Platform · Materials Science Database

Tl3Rh2

Alexandria ALEX

Alex-ID: agm005409174 · Space group: R-3m (#166)

Basic Information

Formula
Tl3Rh2
Alex-ID
agm005409174
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
107.20
ų
Cell a
11.2825
Å
Cell b
11.2825
Å
Cell c
11.2825
Å
α angle
17.01
°
β angle
17.01
°
γ angle
17.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Rh2
Tl
3.00 · 60.0%
Rh
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1932
eV/atom
Formation energy
0.1932
eV/atom
Corrected total energy
-20.8358
eV
Raw total energy
-20.8358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5818
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_656_spg166

Decomposition

Rh Tl

Computed at

2023-03-17 20:17:44.933443

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: agm005409174).

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 agm005409174
data_agm005409174
_cell_length_a     11.28250
_cell_length_b     11.28250
_cell_length_c     11.28250
_cell_angle_alpha  17.00817
_cell_angle_beta   17.00817
_cell_angle_gamma  17.00817
_cell_volume       107.20104
_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 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.21095 0.21095 0.21095 1.00000
  Tl3 Tl 0.78905 0.78905 0.78905 1.00000
  Rh1 Rh 0.60606 0.60606 0.60606 1.00000
  Rh2 Rh 0.39394 0.39394 0.39394 1.00000
Get direct link