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Na2Tl5SnPb

Alexandria ALEX

Alex-ID: agm005146643 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Na2Tl5SnPb
Alex-ID
agm005146643
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
549.82
ų
Cell a
8.2313
Å
Cell b
8.2313
Å
Cell c
9.9864
Å
α angle
114.34
°
β angle
114.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Tl5SnPb
Na
4.00 · 22.2%
Tl
10.00 · 55.6%
Sn
2.00 · 11.1%
Pb
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1283
eV/atom
Formation energy
0.0357
eV/atom
Corrected total energy
-43.7183
eV
Raw total energy
-43.7183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2880
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Na2Tl5Pb NaTlPb2 NaSn Tl

Computed at

2023-01-16 10:23:48.470153

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: agm005146643).

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 agm005146643
data_agm005146643
_cell_length_a     8.23132
_cell_length_b     8.23132
_cell_length_c     9.98640
_cell_angle_alpha  114.33848
_cell_angle_beta   114.33848
_cell_angle_gamma  90.00000
_cell_volume       549.81877
_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 0.12157 0.37843 0.00000 1.00000
  Na2 Na 0.62157 0.12157 0.00000 1.00000
  Na3 Na 0.37843 0.87843 1.00000 1.00000
  Na4 Na 0.87843 0.62157 0.00000 1.00000
  Tl1 Tl 0.92778 0.42778 0.28456 1.00000
  Tl2 Tl 0.64322 0.14322 0.71544 1.00000
  Tl3 Tl 0.07222 0.57222 0.71544 1.00000
  Tl4 Tl 0.14322 0.07222 0.71544 1.00000
  Tl5 Tl 0.57222 0.64322 0.71544 1.00000
  Tl6 Tl 0.85678 0.92778 0.28456 1.00000
  Tl7 Tl 0.42778 0.35678 0.28456 1.00000
  Tl8 Tl 0.35678 0.85678 0.28456 1.00000
  Tl9 Tl 0.50000 0.50000 0.00000 1.00000
  Tl10 Tl 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.25000 0.75000 0.50000 1.00000
  Sn2 Sn 0.75000 0.25000 0.50000 1.00000
  Pb1 Pb 0.25000 0.25000 0.50000 1.00000
  Pb2 Pb 0.75000 0.75000 0.50000 1.00000
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