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Tl(Te2Rh)2

Alexandria ALEX

Alex-ID: agm041963577 · Space group: R-3m (#166)

Basic Information

Formula
Tl(Te2Rh)2
Alex-ID
agm041963577
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
181.13
ų
Cell a
12.9010
Å
Cell b
12.9010
Å
Cell c
12.9010
Å
α angle
18.11
°
β angle
18.11
°
γ angle
18.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(Te2Rh)2
Tl
1.00 · 14.3%
Te
4.00 · 57.1%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0438
eV/atom
Formation energy
-0.3472
eV/atom
Corrected total energy
-32.0659
eV
Raw total energy
-32.0659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5377
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_507_spg12

Decomposition

Te8Rh9 Te2Rh Tl2Te

Computed at

2025-05-22 11:43:03

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: agm041963577).

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 agm041963577
data_agm041963577
_cell_length_a     12.90103
_cell_length_b     12.90103
_cell_length_c     12.90103
_cell_angle_alpha  18.10794
_cell_angle_beta   18.10794
_cell_angle_gamma  18.10794
_cell_volume       181.12902
_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
  Te1 Te 0.86668 0.86668 0.86668 1.00000
  Te2 Te 0.73035 0.73035 0.73035 1.00000
  Te3 Te 0.26965 0.26965 0.26965 1.00000
  Te4 Te 0.13332 0.13332 0.13332 1.00000
  Rh1 Rh 0.56888 0.56888 0.56888 1.00000
  Rh2 Rh 0.43112 0.43112 0.43112 1.00000
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