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Rb6ScTl8

Alexandria ALEX

Alex-ID: agm072116989 · Space group: R-3 (#148)

Basic Information

Formula
Rb6ScTl8
Alex-ID
agm072116989
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
637.76
ų
Cell a
9.7250
Å
Cell b
9.7250
Å
Cell c
9.7250
Å
α angle
111.86
°
β angle
111.86
°
γ angle
111.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb6ScTl8
Rb
6.00 · 40.0%
Sc
1.00 · 6.7%
Tl
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1042
eV/atom
Formation energy
-0.0358
eV/atom
Corrected total energy
-31.6039
eV
Raw total energy
-31.6038
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3856
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_123_spg148

Decomposition

Rb8Tl11 Sc5Tl4 Rb

Computed at

2024-10-07 07:22:18.348130

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: agm072116989).

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 agm072116989
data_agm072116989
_cell_length_a     9.72501
_cell_length_b     9.72501
_cell_length_c     9.72501
_cell_angle_alpha  111.86083
_cell_angle_beta   111.86083
_cell_angle_gamma  111.86083
_cell_volume       637.75692
_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 0.83844 0.67545 0.38620 1.00000
  Rb2 Rb 0.67545 0.38620 0.83844 1.00000
  Rb3 Rb 0.38620 0.83844 0.67545 1.00000
  Rb4 Rb 0.16156 0.32455 0.61380 1.00000
  Rb5 Rb 0.32455 0.61380 0.16156 1.00000
  Rb6 Rb 0.61380 0.16156 0.32455 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.66737 0.66737 0.66737 1.00000
  Tl2 Tl 0.33263 0.33263 0.33263 1.00000
  Tl3 Tl 0.09691 0.73654 0.86027 1.00000
  Tl4 Tl 0.73654 0.86027 0.09691 1.00000
  Tl5 Tl 0.86027 0.09691 0.73654 1.00000
  Tl6 Tl 0.90309 0.26346 0.13973 1.00000
  Tl7 Tl 0.26346 0.13973 0.90309 1.00000
  Tl8 Tl 0.13973 0.90309 0.26346 1.00000
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