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Ta2Sn9Pb

Alexandria ALEX

Alex-ID: agm101271981 · Space group: P6/mmm (#191)

Basic Information

Formula
Ta2Sn9Pb
Alex-ID
agm101271981
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
313.83
ų
Cell a
9.4872
Å
Cell b
9.4872
Å
Cell c
4.0262
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Sn9Pb
Ta
2.00 · 16.7%
Sn
9.00 · 75.0%
Pb
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1014
eV/atom
Formation energy
0.0933
eV/atom
Corrected total energy
-62.3199
eV
Raw total energy
-62.3199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0610
eV
DOS at Fermi level
6.1099
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_251_spg65

Decomposition

TaSn2 Sn Pb

Computed at

2025-05-21 07:54:25

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: agm101271981).

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 agm101271981
data_agm101271981
_cell_length_a     9.48719
_cell_length_b     9.48719
_cell_length_c     4.02617
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       313.83266
_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
  Ta1 Ta 0.33333 0.66667 0.00000 1.00000
  Ta2 Ta 0.66667 0.33333 0.00000 1.00000
  Sn1 Sn 0.19360 0.80640 0.50000 1.00000
  Sn2 Sn 0.00000 0.50000 0.00000 1.00000
  Sn3 Sn 0.50000 0.50000 0.00000 1.00000
  Sn4 Sn 0.19360 0.38720 0.50000 1.00000
  Sn5 Sn 0.80640 0.19360 0.50000 1.00000
  Sn6 Sn 0.38720 0.19360 0.50000 1.00000
  Sn7 Sn 0.80640 0.61280 0.50000 1.00000
  Sn8 Sn 0.50000 0.00000 0.00000 1.00000
  Sn9 Sn 0.61280 0.80640 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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