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Rb5Tl6Sn

Alexandria ALEX

Alex-ID: agm006136103 · Space group: C2/m (#12)

Basic Information

Formula
Rb5Tl6Sn
Alex-ID
agm006136103
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
558.21
ų
Cell a
9.7886
Å
Cell b
7.6342
Å
Cell c
9.2608
Å
α angle
65.66
°
β angle
78.95
°
γ angle
62.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5Tl6Sn
Tl
6.00 · 50.0%
Sn
1.00 · 8.3%
Rb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0736
eV/atom
Formation energy
-0.0775
eV/atom
Corrected total energy
-23.9683
eV
Raw total energy
-23.9683
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1618
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_72_spg12

Decomposition

Rb5Tl9 Rb8Tl11 RbSn

Computed at

2023-09-04 09:03:11.626632

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: agm006136103).

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 agm006136103
data_agm006136103
_cell_length_a     9.78859
_cell_length_b     7.63421
_cell_length_c     9.26077
_cell_angle_alpha  65.65818
_cell_angle_beta   78.95021
_cell_angle_gamma  62.28995
_cell_volume       558.20621
_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
  Tl1 Tl 0.69813 0.93696 1.00000 1.00000
  Tl2 Tl 0.81444 0.96518 0.30404 1.00000
  Tl3 Tl 0.18556 0.73079 0.30404 1.00000
  Tl4 Tl 0.18556 0.03482 0.69596 1.00000
  Tl5 Tl 0.81444 0.26921 0.69596 1.00000
  Tl6 Tl 0.30187 0.06304 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.50000 0.20523 0.58954 1.00000
  Rb2 Rb 0.00000 0.63664 0.72672 1.00000
  Rb3 Rb 1.00000 0.36336 0.27328 1.00000
  Rb4 Rb 0.50000 0.50000 0.00000 1.00000
  Rb5 Rb 0.50000 0.79477 0.41046 1.00000
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