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Rb(Tl2Pt)6

Alexandria ALEX

Alex-ID: agm006126359 · Space group: R-3m (#166)

Basic Information

Formula
Rb(Tl2Pt)6
Alex-ID
agm006126359
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
505.04
ų
Cell a
8.3362
Å
Cell b
8.3362
Å
Cell c
8.3362
Å
α angle
105.13
°
β angle
105.13
°
γ angle
105.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(Tl2Pt)6
Rb
1.00 · 5.3%
Tl
12.00 · 63.2%
Pt
6.00 · 31.6%

Energy & Stability

Energy above hull
0.0605
eV/atom
Formation energy
-0.0421
eV/atom
Corrected total energy
-66.6907
eV
Raw total energy
-66.6907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3601
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_23_spg166

Decomposition

Tl2Pt RbTl5Pt3 Tl

Computed at

2023-08-26 10:06:51.791631

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: agm006126359).

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 agm006126359
data_agm006126359
_cell_length_a     8.33623
_cell_length_b     8.33623
_cell_length_c     8.33623
_cell_angle_alpha  105.13060
_cell_angle_beta   105.13059
_cell_angle_gamma  105.13059
_cell_volume       505.04153
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.87571 0.12429 0.50000 1.00000
  Tl2 Tl 0.83184 0.56683 0.56683 1.00000
  Tl3 Tl 0.56683 0.56683 0.83184 1.00000
  Tl4 Tl 0.43317 0.16816 0.43317 1.00000
  Tl5 Tl 0.43317 0.43317 0.16816 1.00000
  Tl6 Tl 0.16816 0.43317 0.43317 1.00000
  Tl7 Tl 0.12429 0.50000 0.87571 1.00000
  Tl8 Tl 0.50000 0.87571 0.12429 1.00000
  Tl9 Tl 0.12429 0.87571 0.50000 1.00000
  Tl10 Tl 0.87571 0.50000 0.12429 1.00000
  Tl11 Tl 0.50000 0.12429 0.87571 1.00000
  Tl12 Tl 0.56683 0.83184 0.56683 1.00000
  Pt1 Pt 0.69069 0.25285 0.25285 1.00000
  Pt2 Pt 0.25285 0.25285 0.69069 1.00000
  Pt3 Pt 0.25285 0.69069 0.25285 1.00000
  Pt4 Pt 0.74715 0.74715 0.30931 1.00000
  Pt5 Pt 0.30931 0.74715 0.74715 1.00000
  Pt6 Pt 0.74715 0.30931 0.74715 1.00000
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