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Tl3Rh7

Alexandria ALEX

Alex-ID: agm010132077 · Space group: C2/m (#12)

Basic Information

Formula
Tl3Rh7
Alex-ID
agm010132077
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
165.14
ų
Cell a
7.5640
Å
Cell b
7.5640
Å
Cell c
5.7066
Å
α angle
75.28
°
β angle
75.28
°
γ angle
31.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Rh7
Tl
3.00 · 30.0%
Rh
7.00 · 70.0%

Energy & Stability

Energy above hull
0.1756
eV/atom
Formation energy
0.1756
eV/atom
Corrected total energy
-56.8031
eV
Raw total energy
-56.8031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0236
eV
DOS at Fermi level
15.9919
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

A3B7_0_spg12

Decomposition

Rh Tl

Computed at

2024-07-13 07:20:27.407899

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: agm010132077).

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 agm010132077
data_agm010132077
_cell_length_a     7.56401
_cell_length_b     7.56401
_cell_length_c     5.70661
_cell_angle_alpha  75.27821
_cell_angle_beta   75.27821
_cell_angle_gamma  31.62925
_cell_volume       165.14288
_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 0.50000 1.00000
  Tl2 Tl 0.19390 0.19390 0.88634 1.00000
  Tl3 Tl 0.80610 0.80610 0.11366 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.20243 0.20243 0.39669 1.00000
  Rh3 Rh 0.79757 0.79757 0.60331 1.00000
  Rh4 Rh 0.40230 0.40230 0.31101 1.00000
  Rh5 Rh 0.59770 0.59770 0.68899 1.00000
  Rh6 Rh 0.40185 0.40185 0.80067 1.00000
  Rh7 Rh 0.59815 0.59815 0.19933 1.00000
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