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TlRh2

Alexandria ALEX

Alex-ID: agm005462659 · Space group: I4_1/amd (#141)

Basic Information

Formula
TlRh2
Alex-ID
agm005462659
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
116.06
ų
Cell a
8.4893
Å
Cell b
8.4893
Å
Cell c
8.4893
Å
α angle
154.16
°
β angle
154.16
°
γ angle
36.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlRh2
Tl
2.00 · 33.3%
Rh
4.00 · 66.7%

Energy & Stability

Energy above hull
0.4458
eV/atom
Formation energy
0.4458
eV/atom
Corrected total energy
-31.4634
eV
Raw total energy
-31.4634
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.6059
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2_49_spg141

Decomposition

Rh Tl

Computed at

2023-03-21 18:40:57.545938

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: agm005462659).

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 agm005462659
data_agm005462659
_cell_length_a     8.48930
_cell_length_b     8.48930
_cell_length_c     8.48930
_cell_angle_alpha  154.16109
_cell_angle_beta   154.16109
_cell_angle_gamma  36.86550
_cell_volume       116.05723
_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 0.75000 0.25000 0.50000 1.00000
  Rh1 Rh 0.57550 0.57550 0.00000 1.00000
  Rh2 Rh 0.17450 0.67450 0.50000 1.00000
  Rh3 Rh 0.42450 0.42450 0.00000 1.00000
  Rh4 Rh 0.32550 0.82550 0.50000 1.00000
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