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TlRh4

Alexandria ALEX

Alex-ID: agm005406903 · Space group: R-3m (#166)

Basic Information

Formula
TlRh4
Alex-ID
agm005406903
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
80.01
ų
Cell a
5.2699
Å
Cell b
5.2699
Å
Cell c
5.2699
Å
α angle
50.39
°
β angle
50.39
°
γ angle
50.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlRh4
Tl
1.00 · 20.0%
Rh
4.00 · 80.0%

Energy & Stability

Energy above hull
0.3115
eV/atom
Formation energy
0.3115
eV/atom
Corrected total energy
-30.2148
eV
Raw total energy
-30.2148
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0205
Total magnetisation
1.7421
μB

Additional Information

Prototype ID

AB4_73_spg166

Decomposition

Rh Tl

Computed at

2023-03-17 20:10:07.962909

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: agm005406903).

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 agm005406903
data_agm005406903
_cell_length_a     5.26990
_cell_length_b     5.26990
_cell_length_c     5.26990
_cell_angle_alpha  50.39119
_cell_angle_beta   50.39119
_cell_angle_gamma  50.39119
_cell_volume       80.01360
_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
  Rh1 Rh 0.19485 0.19485 0.19485 1.00000
  Rh2 Rh 0.40434 0.40434 0.40434 1.00000
  Rh3 Rh 0.59566 0.59566 0.59566 1.00000
  Rh4 Rh 0.80515 0.80515 0.80515 1.00000
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