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TbRhCl6

Alexandria ALEX

Alex-ID: agm003769072 · Space group: R-3 (#148)

Basic Information

Formula
TbRhCl6
Alex-ID
agm003769072
Elements
3
Sites
8
Space group
R-3 (#148)
Crystal system
trigonal
Volume
198.46
ų
Cell a
6.3174
Å
Cell b
6.3177
Å
Cell c
6.8030
Å
α angle
62.33
°
β angle
62.33
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbRhCl6
Tb
1.00 · 12.5%
Rh
1.00 · 12.5%
Cl
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1222
eV/atom
Formation energy
-1.7782
eV/atom
Corrected total energy
-33.7323
eV
Raw total energy
-33.7323
eV

Electronic Structure

Indirect band gap
1.2455
eV
Direct band gap
1.3000
eV
DOS at Fermi level
-0.0038
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_206_spg148

Decomposition

RhCl3 TbCl3

Computed at

2022-04-20 00:03:25.841247

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: agm003769072).

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 agm003769072
data_agm003769072
_cell_length_a     6.31744
_cell_length_b     6.31769
_cell_length_c     6.80301
_cell_angle_alpha  62.32890
_cell_angle_beta   62.32519
_cell_angle_gamma  59.99288
_cell_volume       198.45944
_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
  Tb1 Tb 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.07300 0.38967 0.76319 1.00000
  Cl2 Cl 0.77408 0.07302 0.76319 1.00000
  Cl3 Cl 0.61030 0.22589 0.23685 1.00000
  Cl4 Cl 0.22592 0.92698 0.23681 1.00000
  Cl5 Cl 0.92700 0.61033 0.23681 1.00000
  Cl6 Cl 0.38970 0.77411 0.76315 1.00000
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