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TlRh2

Alexandria ALEX

Alex-ID: agm005463375 · Space group: Cm (#8)

Basic Information

Formula
TlRh2
Alex-ID
agm005463375
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
103.49
ų
Cell a
5.3059
Å
Cell b
5.3059
Å
Cell c
6.9356
Å
α angle
81.10
°
β angle
81.10
°
γ angle
32.48
°

Composition

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

Energy & Stability

Energy above hull
0.2173
eV/atom
Formation energy
0.2173
eV/atom
Corrected total energy
-32.8348
eV
Raw total energy
-32.8348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0395
eV
DOS at Fermi level
7.1415
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_63_spg8

Decomposition

Rh Tl

Computed at

2023-03-21 19:04:13.385571

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: agm005463375).

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 agm005463375
data_agm005463375
_cell_length_a     5.30587
_cell_length_b     5.30587
_cell_length_c     6.93561
_cell_angle_alpha  81.09778
_cell_angle_beta   81.09778
_cell_angle_gamma  32.48169
_cell_volume       103.48595
_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 0.97558 0.97558 0.60852 1.00000
  Tl2 Tl 0.24635 0.24635 0.95870 1.00000
  Rh1 Rh 0.97231 0.97231 0.02498 1.00000
  Rh2 Rh 0.33090 0.33090 0.32984 1.00000
  Rh3 Rh 0.70360 0.70360 0.63172 1.00000
  Rh4 Rh 0.60459 0.60459 0.27957 1.00000
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