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Tl3RhCl6

Alexandria ALEX

Alex-ID: agm059606094 · Space group: R-3 (#148)

Basic Information

Formula
Tl3RhCl6
Alex-ID
agm059606094
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
300.32
ų
Cell a
7.7854
Å
Cell b
7.8091
Å
Cell c
7.2573
Å
α angle
57.66
°
β angle
57.52
°
γ angle
60.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3RhCl6
Tl
3.00 · 30.0%
Rh
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
-1.2160
eV/atom
Corrected total energy
-34.1330
eV
Raw total energy
-34.1330
eV

Electronic Structure

Indirect band gap
1.3101
eV
Direct band gap
1.3636
eV
DOS at Fermi level
-0.0018
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_7_spg12

Decomposition

Tl3Rh2Cl9 TlCl

Computed at

2025-01-22 10:08:50

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: agm059606094).

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 agm059606094
data_agm059606094
_cell_length_a     7.78542
_cell_length_b     7.80914
_cell_length_c     7.25726
_cell_angle_alpha  57.66251
_cell_angle_beta   57.52234
_cell_angle_gamma  60.07974
_cell_volume       300.31634
_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 0.54894 0.54888 0.35208 1.00000
  Tl2 Tl 0.08328 0.08341 0.75103 1.00000
  Tl3 Tl 0.81619 0.81616 0.55159 1.00000
  Rh1 Rh 0.31617 0.31618 0.05148 1.00000
  Cl1 Cl 0.50793 0.18370 0.29088 1.00000
  Cl2 Cl 0.18454 0.01763 0.29118 1.00000
  Cl3 Cl 0.01753 0.50440 0.29457 1.00000
  Cl4 Cl 0.44783 0.61468 0.81181 1.00000
  Cl5 Cl 0.61480 0.12791 0.80844 1.00000
  Cl6 Cl 0.12440 0.44864 0.81214 1.00000
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