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Na2Tl9Sn

Alexandria ALEX

Alex-ID: agm005855949 · Space group: P-1 (#2)

Basic Information

Formula
Na2Tl9Sn
Alex-ID
agm005855949
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
361.71
ų
Cell a
7.6608
Å
Cell b
9.2506
Å
Cell c
15.3200
Å
α angle
24.67
°
β angle
55.65
°
γ angle
64.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Tl9Sn
Na
2.00 · 16.7%
Tl
9.00 · 75.0%
Sn
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
-0.0431
eV/atom
Corrected total energy
-28.4551
eV
Raw total energy
-28.4551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4442
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_120_spg2

Decomposition

NaTl2 Tl NaSn

Computed at

2023-07-25 20:48:39.919153

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: agm005855949).

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 agm005855949
data_agm005855949
_cell_length_a     7.66084
_cell_length_b     9.25062
_cell_length_c     15.31995
_cell_angle_alpha  24.66867
_cell_angle_beta   55.64646
_cell_angle_gamma  64.85712
_cell_volume       361.71074
_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 0.17819 0.85226 0.82270 1.00000
  Na2 Na 0.82181 0.14774 0.17730 1.00000
  Tl1 Tl 0.32625 0.64686 0.67765 1.00000
  Tl2 Tl 0.67375 0.35314 0.32235 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Tl4 Tl 0.58898 0.40850 0.91842 1.00000
  Tl5 Tl 0.75472 0.24978 0.75127 1.00000
  Tl6 Tl 0.91712 0.08316 0.58511 1.00000
  Tl7 Tl 0.41102 0.59150 0.08158 1.00000
  Tl8 Tl 0.08288 0.91684 0.41489 1.00000
  Tl9 Tl 0.24528 0.75022 0.24873 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
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