Navigation

HEAS Data Platform · Materials Science Database

Na3Tl8Sn3

Alexandria ALEX

Alex-ID: agm005694994 · Space group: P-1 (#2)

Basic Information

Formula
Na3Tl8Sn3
Alex-ID
agm005694994
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
419.19
ų
Cell a
6.1319
Å
Cell b
8.1761
Å
Cell c
9.3848
Å
α angle
82.00
°
β angle
107.48
°
γ angle
110.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Tl8Sn3
Na
3.00 · 21.4%
Tl
8.00 · 57.1%
Sn
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0587
eV/atom
Formation energy
-0.0362
eV/atom
Corrected total energy
-35.4026
eV
Raw total energy
-35.4026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5973
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_69_spg2

Decomposition

Tl NaSn

Computed at

2023-06-29 15:09:27.059260

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: agm005694994).

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 agm005694994
data_agm005694994
_cell_length_a     6.13187
_cell_length_b     8.17615
_cell_length_c     9.38485
_cell_angle_alpha  82.00172
_cell_angle_beta   107.48395
_cell_angle_gamma  110.81927
_cell_volume       419.19454
_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 0.50000 0.50000 0.50000 1.00000
  Na2 Na 0.69940 0.31807 0.23098 1.00000
  Na3 Na 0.30060 0.68193 0.76902 1.00000
  Tl1 Tl 0.90095 0.89819 0.78395 1.00000
  Tl2 Tl 0.09905 0.10181 0.21605 1.00000
  Tl3 Tl 0.73804 0.69966 0.08112 1.00000
  Tl4 Tl 0.26196 0.30034 0.91888 1.00000
  Tl5 Tl 0.62973 0.91754 0.38617 1.00000
  Tl6 Tl 0.37027 0.08246 0.61383 1.00000
  Tl7 Tl 0.77940 0.41292 0.84853 1.00000
  Tl8 Tl 0.22060 0.58708 0.15147 1.00000
  Sn1 Sn 0.50000 0.00000 0.00000 1.00000
  Sn2 Sn 0.04924 0.69936 0.42129 1.00000
  Sn3 Sn 0.95076 0.30064 0.57871 1.00000
Get direct link