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Rb3TmCl6

Alexandria ALEX

Alex-ID: agm005963670 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Rb3TmCl6
Alex-ID
agm005963670
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
765.78
ų
Cell a
9.1524
Å
Cell b
9.1524
Å
Cell c
9.1524
Å
α angle
91.58
°
β angle
91.58
°
γ angle
91.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3TmCl6
Rb
6.00 · 30.0%
Tm
2.00 · 10.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-2.4968
eV/atom
Corrected total energy
-79.7297
eV
Raw total energy
-79.7297
eV

Electronic Structure

Indirect band gap
5.1559
eV
Direct band gap
5.2295
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_430_spg148

Decomposition

Rb3TmCl6

Computed at

2023-09-14 02:07:04

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: agm005963670).

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 agm005963670
data_agm005963670
_cell_length_a     9.15240
_cell_length_b     9.15240
_cell_length_c     9.15240
_cell_angle_alpha  91.57822
_cell_angle_beta   91.57822
_cell_angle_gamma  91.57822
_cell_volume       765.77516
_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
  Rb1 Rb 0.07042 0.56897 0.25296 1.00000
  Rb2 Rb 0.25296 0.07042 0.56897 1.00000
  Rb3 Rb 0.43103 0.74704 0.92958 1.00000
  Rb4 Rb 0.56897 0.25296 0.07042 1.00000
  Rb5 Rb 0.74704 0.92958 0.43103 1.00000
  Rb6 Rb 0.92958 0.43103 0.74704 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.05849 0.72806 0.92822 1.00000
  Cl2 Cl 0.07178 0.94151 0.27194 1.00000
  Cl3 Cl 0.22588 0.42941 0.54776 1.00000
  Cl4 Cl 0.27194 0.07178 0.94151 1.00000
  Cl5 Cl 0.42941 0.54776 0.22588 1.00000
  Cl6 Cl 0.45224 0.77412 0.57059 1.00000
  Cl7 Cl 0.54776 0.22588 0.42941 1.00000
  Cl8 Cl 0.57059 0.45224 0.77412 1.00000
  Cl9 Cl 0.72806 0.92822 0.05849 1.00000
  Cl10 Cl 0.77412 0.57059 0.45224 1.00000
  Cl11 Cl 0.92822 0.05849 0.72806 1.00000
  Cl12 Cl 0.94151 0.27194 0.07178 1.00000
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