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Na2Tl3Sn4

Alexandria ALEX

Alex-ID: agm005654084 · Space group: C2/m (#12)

Basic Information

Formula
Na2Tl3Sn4
Alex-ID
agm005654084
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
253.09
ų
Cell a
4.8753
Å
Cell b
6.2442
Å
Cell c
9.4538
Å
α angle
76.44
°
β angle
75.06
°
γ angle
67.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Tl3Sn4
Na
2.00 · 22.2%
Tl
3.00 · 33.3%
Sn
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0269
eV/atom
Formation energy
-0.0780
eV/atom
Corrected total energy
-26.4504
eV
Raw total energy
-26.4504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1209
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1067_spg12

Decomposition

NaSn2 Tl

Computed at

2023-06-27 11:32:45.457806

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: agm005654084).

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 agm005654084
data_agm005654084
_cell_length_a     4.87534
_cell_length_b     6.24417
_cell_length_c     9.45382
_cell_angle_alpha  76.44123
_cell_angle_beta   75.05746
_cell_angle_gamma  67.02115
_cell_volume       253.08885
_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 0.33918 0.10393 0.21771 1.00000
  Na2 Na 0.66082 0.89607 0.78229 1.00000
  Tl1 Tl 0.33073 0.78095 0.55760 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Tl3 Tl 0.66927 0.21905 0.44240 1.00000
  Sn1 Sn 0.66640 0.55113 0.11607 1.00000
  Sn2 Sn 0.99154 0.35097 0.66594 1.00000
  Sn3 Sn 0.00846 0.64903 0.33406 1.00000
  Sn4 Sn 0.33360 0.44887 0.88393 1.00000
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