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Na5Tl5Sn2

Alexandria ALEX

Alex-ID: agm005644955 · Space group: C2/m (#12)

Basic Information

Formula
Na5Tl5Sn2
Alex-ID
agm005644955
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.14
ų
Cell a
4.9448
Å
Cell b
7.3960
Å
Cell c
10.3443
Å
α angle
73.27
°
β angle
76.17
°
γ angle
70.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5Tl5Sn2
Na
5.00 · 41.7%
Tl
5.00 · 41.7%
Sn
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0309
eV/atom
Formation energy
-0.1172
eV/atom
Corrected total energy
-27.8384
eV
Raw total energy
-27.8384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0272
eV
DOS at Fermi level
4.3029
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

NaTl2 NaTl NaSn

Computed at

2023-06-19 04:20:54.856971

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: agm005644955).

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 agm005644955
data_agm005644955
_cell_length_a     4.94477
_cell_length_b     7.39597
_cell_length_c     10.34429
_cell_angle_alpha  73.26630
_cell_angle_beta   76.17189
_cell_angle_gamma  70.47076
_cell_volume       337.14469
_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 0.33739 0.33055 0.99468 1.00000
  Na3 Na 0.41437 0.91842 0.25284 1.00000
  Na4 Na 0.58563 0.08158 0.74716 1.00000
  Na5 Na 0.66261 0.66945 0.00532 1.00000
  Tl1 Tl 0.83989 0.82704 0.49318 1.00000
  Tl2 Tl 0.25498 0.73403 0.75602 1.00000
  Tl3 Tl 0.74502 0.26597 0.24398 1.00000
  Tl4 Tl 0.16011 0.17296 0.50682 1.00000
  Tl5 Tl 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.90936 0.43147 0.74981 1.00000
  Sn2 Sn 0.09064 0.56853 0.25019 1.00000
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