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Rb2TlSn2

Alexandria ALEX

Alex-ID: agm002940992 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb2TlSn2
Alex-ID
agm002940992
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
236.80
ų
Cell a
5.6706
Å
Cell b
5.6706
Å
Cell c
8.3849
Å
α angle
70.24
°
β angle
70.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2TlSn2
Tl
1.00 · 20.0%
Sn
2.00 · 40.0%
Rb
2.00 · 40.0%

Energy & Stability

Energy above hull
0.3462
eV/atom
Formation energy
0.1156
eV/atom
Corrected total energy
-11.7291
eV
Raw total energy
-11.7291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Tl RbSn

Computed at

2017-06-25 17:30:40

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: agm002940992).

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 agm002940992
data_agm002940992
_cell_length_a     5.67062
_cell_length_b     5.67062
_cell_length_c     8.38495
_cell_angle_alpha  70.23623
_cell_angle_beta   70.23623
_cell_angle_gamma  90.00000
_cell_volume       236.79841
_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 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.41081 0.41081 0.17838 1.00000
  Sn2 Sn 0.58919 0.58919 0.82162 1.00000
  Rb1 Rb 0.75000 0.25000 0.50000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
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