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Na2Tl5Sn4

Alexandria ALEX

Alex-ID: agm005676332 · Space group: C2/m (#12)

Basic Information

Formula
Na2Tl5Sn4
Alex-ID
agm005676332
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
323.04
ų
Cell a
5.6058
Å
Cell b
6.3109
Å
Cell c
11.3247
Å
α angle
122.50
°
β angle
104.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Tl5Sn4
Na
2.00 · 18.2%
Tl
5.00 · 45.5%
Sn
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0425
eV/atom
Formation energy
-0.0433
eV/atom
Corrected total energy
-30.9573
eV
Raw total energy
-30.9573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5663
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_218_spg12

Decomposition

NaSn2 Tl

Computed at

2023-06-22 07:01:14.371534

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: agm005676332).

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 agm005676332
data_agm005676332
_cell_length_a     5.60584
_cell_length_b     6.31087
_cell_length_c     11.32471
_cell_angle_alpha  122.49624
_cell_angle_beta   104.33003
_cell_angle_gamma  89.99990
_cell_volume       323.03540
_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 0.59805 0.64862 0.19611 1.00000
  Na2 Na 0.40195 0.35138 0.80389 1.00000
  Tl1 Tl 0.78758 0.98584 0.57517 1.00000
  Tl2 Tl 0.21242 0.01416 0.42483 1.00000
  Tl3 Tl 0.69140 0.31503 0.38279 1.00000
  Tl4 Tl 0.50000 0.00000 0.00000 1.00000
  Tl5 Tl 0.30860 0.68497 0.61721 1.00000
  Sn1 Sn 0.12236 0.38309 0.24471 1.00000
  Sn2 Sn 0.96212 0.20757 0.92423 1.00000
  Sn3 Sn 0.87764 0.61691 0.75529 1.00000
  Sn4 Sn 0.03788 0.79243 0.07577 1.00000
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