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Rb2SmTlBr6

Alexandria ALEX

Alex-ID: agm058915249 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Rb2SmTlBr6
Alex-ID
agm058915249
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
424.40
ų
Cell a
8.3311
Å
Cell b
8.3311
Å
Cell c
8.3311
Å
α angle
61.69
°
β angle
61.69
°
γ angle
61.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2SmTlBr6
Rb
2.00 · 20.0%
Sm
1.00 · 10.0%
Tl
1.00 · 10.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-1.6487
eV/atom
Corrected total energy
-35.5494
eV
Raw total energy
-35.5494
eV

Electronic Structure

Indirect band gap
3.8320
eV
Direct band gap
3.8320
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2154_spg2

Decomposition

Rb2SmTlBr6

Computed at

2025-01-17 17:44:22

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: agm058915249).

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 agm058915249
data_agm058915249
_cell_length_a     8.33112
_cell_length_b     8.33112
_cell_length_c     8.33112
_cell_angle_alpha  61.69310
_cell_angle_beta   61.69310
_cell_angle_gamma  61.69310
_cell_volume       424.39798
_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 0.27485 0.27485 0.27485 1.00000
  Rb2 Rb 0.72515 0.72515 0.72515 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.28951 0.82897 0.63163 1.00000
  Br2 Br 0.63163 0.28951 0.82897 1.00000
  Br3 Br 0.82897 0.63163 0.28951 1.00000
  Br4 Br 0.36837 0.71049 0.17103 1.00000
  Br5 Br 0.17103 0.36837 0.71049 1.00000
  Br6 Br 0.71049 0.17103 0.36837 1.00000
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