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TlRh5

Alexandria ALEX

Alex-ID: agm005463364 · Space group: R32 (#155)

Basic Information

Formula
TlRh5
Alex-ID
agm005463364
Elements
2
Sites
6
Space group
R32 (#155)
Crystal system
trigonal
Volume
92.70
ų
Cell a
5.3188
Å
Cell b
5.3188
Å
Cell c
5.3188
Å
α angle
54.48
°
β angle
54.48
°
γ angle
54.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlRh5
Tl
1.00 · 16.7%
Rh
5.00 · 83.3%

Energy & Stability

Energy above hull
0.1684
eV/atom
Formation energy
0.1684
eV/atom
Corrected total energy
-38.1134
eV
Raw total energy
-38.1133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
11.1754
Total magnetisation
-0.0046
μB

Additional Information

Prototype ID

AB5_33_spg155

Decomposition

Rh Tl

Computed at

2023-03-21 18:43:12.575478

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: agm005463364).

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 agm005463364
data_agm005463364
_cell_length_a     5.31882
_cell_length_b     5.31882
_cell_length_c     5.31882
_cell_angle_alpha  54.47882
_cell_angle_beta   54.47882
_cell_angle_gamma  54.47882
_cell_volume       92.70110
_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
  Rh1 Rh 0.00000 0.67815 0.32185 1.00000
  Rh2 Rh 0.32185 0.00000 0.67815 1.00000
  Rh3 Rh 0.67815 0.32185 0.00000 1.00000
  Rh4 Rh 0.82881 0.82881 0.82881 1.00000
  Rh5 Rh 0.17119 0.17119 0.17119 1.00000
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