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Na(Tl3Sn4)2

Alexandria ALEX

Alex-ID: agm072145776 · Space group: R-3 (#148)

Basic Information

Formula
Na(Tl3Sn4)2
Alex-ID
agm072145776
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
474.44
ų
Cell a
8.6365
Å
Cell b
8.6365
Å
Cell c
8.6365
Å
α angle
61.85
°
β angle
61.85
°
γ angle
61.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(Tl3Sn4)2
Na
1.00 · 6.7%
Tl
6.00 · 40.0%
Sn
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0851
eV/atom
Formation energy
0.0514
eV/atom
Corrected total energy
-46.7688
eV
Raw total energy
-46.7687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1234
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_132_spg148

Decomposition

Tl17Sn12 Na3Sn8 Sn

Computed at

2024-10-06 20:51:16.441842

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: agm072145776).

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 agm072145776
data_agm072145776
_cell_length_a     8.63654
_cell_length_b     8.63654
_cell_length_c     8.63654
_cell_angle_alpha  61.85492
_cell_angle_beta   61.85492
_cell_angle_gamma  61.85492
_cell_volume       474.43629
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.15292 0.60709 0.44541 1.00000
  Tl2 Tl 0.44541 0.15292 0.60709 1.00000
  Tl3 Tl 0.60709 0.44541 0.15292 1.00000
  Tl4 Tl 0.84708 0.39291 0.55459 1.00000
  Tl5 Tl 0.55459 0.84708 0.39291 1.00000
  Tl6 Tl 0.39291 0.55459 0.84708 1.00000
  Sn1 Sn 0.24163 0.24163 0.24163 1.00000
  Sn2 Sn 0.75837 0.75837 0.75837 1.00000
  Sn3 Sn 0.91173 0.10270 0.34745 1.00000
  Sn4 Sn 0.34745 0.91173 0.10270 1.00000
  Sn5 Sn 0.10270 0.34745 0.91173 1.00000
  Sn6 Sn 0.08827 0.89730 0.65255 1.00000
  Sn7 Sn 0.65255 0.08827 0.89730 1.00000
  Sn8 Sn 0.89730 0.65255 0.08827 1.00000
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