Navigation

HEAS Data Platform · Materials Science Database

Tl2Rh3

Alexandria ALEX

Alex-ID: agm005409014 · Space group: Cmmm (#65)

Basic Information

Formula
Tl2Rh3
Alex-ID
agm005409014
Elements
2
Sites
5
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
90.15
ų
Cell a
6.7934
Å
Cell b
6.7934
Å
Cell c
3.0508
Å
α angle
90.00
°
β angle
90.00
°
γ angle
39.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Rh3
Tl
2.00 · 40.0%
Rh
3.00 · 60.0%

Energy & Stability

Energy above hull
0.1979
eV/atom
Formation energy
0.1979
eV/atom
Corrected total energy
-25.7973
eV
Raw total energy
-25.7973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7375
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_678_spg65

Decomposition

Rh Tl

Computed at

2023-03-17 20:09:20.324804

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: agm005409014).

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 agm005409014
data_agm005409014
_cell_length_a     6.79339
_cell_length_b     6.79339
_cell_length_c     3.05079
_cell_angle_alpha  90.00329
_cell_angle_beta   90.00329
_cell_angle_gamma  39.81348
_cell_volume       90.14928
_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 0.37360 0.37360 0.49966 1.00000
  Tl2 Tl 0.62640 0.62640 0.50034 1.00000
  Rh1 Rh 0.18094 0.18094 0.00036 1.00000
  Rh2 Rh 0.81906 0.81906 0.99964 1.00000
  Rh3 Rh 0.00000 0.00000 0.50000 1.00000
Get direct link