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TlNiRhCl6

Alexandria ALEX

Alex-ID: agm005099263 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
TlNiRhCl6
Alex-ID
agm005099263
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
241.57
ų
Cell a
6.2232
Å
Cell b
6.2233
Å
Cell c
7.2026
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlNiRhCl6
Tl
1.00 · 11.1%
Ni
1.00 · 11.1%
Rh
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0182
eV/atom
Formation energy
-1.0856
eV/atom
Corrected total energy
-32.7949
eV
Raw total energy
-32.7949
eV

Electronic Structure

Indirect band gap
1.0552
eV
Direct band gap
1.0952
eV
DOS at Fermi level
-0.0284
Total magnetisation
1.9903
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Tl3Rh2Cl9 NiCl2 RhCl3

Computed at

2022-08-14 04:41:10.616560

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: agm005099263).

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 agm005099263
data_agm005099263
_cell_length_a     6.22324
_cell_length_b     6.22332
_cell_length_c     7.20261
_cell_angle_alpha  90.00002
_cell_angle_beta   89.99967
_cell_angle_gamma  59.99532
_cell_volume       241.56772
_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 0.99994 1.00000 0.99999 1.00000
  Ni1 Ni 0.66665 0.66667 0.49999 1.00000
  Rh1 Rh 0.33332 0.33334 0.49999 1.00000
  Cl1 Cl 0.00496 0.36262 0.31550 1.00000
  Cl2 Cl 0.36258 0.00499 0.68448 1.00000
  Cl3 Cl 0.63241 0.36264 0.68453 1.00000
  Cl4 Cl 0.00491 0.63242 0.68450 1.00000
  Cl5 Cl 0.36260 0.63244 0.31546 1.00000
  Cl6 Cl 0.63240 0.00492 0.31547 1.00000
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