Navigation

HEAS Data Platform · Materials Science Database

Th10(SnPb)3

Alexandria ALEX

Alex-ID: agm005669253 · Space group: P-62m (#189)

Basic Information

Formula
Th10(SnPb)3
Alex-ID
agm005669253
Elements
3
Sites
16
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
506.00
ų
Cell a
6.4776
Å
Cell b
9.4973
Å
Cell c
9.4973
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th10(SnPb)3
Th
10.00 · 62.5%
Sn
3.00 · 18.8%
Pb
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0254
eV/atom
Formation energy
-0.3728
eV/atom
Corrected total energy
-103.3221
eV
Raw total energy
-103.3221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0499
eV
DOS at Fermi level
11.4118
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C10_0_spg189

Decomposition

Th3Sn2 Th5Pb4 Th

Computed at

2023-06-19 15:08:34.408650

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: agm005669253).

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 agm005669253
data_agm005669253
_cell_length_a     6.47763
_cell_length_b     9.49730
_cell_length_c     9.49730
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       505.99613
_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
  Th1 Th 0.25200 0.66667 0.33333 1.00000
  Th2 Th 0.25200 0.33333 0.66667 1.00000
  Th3 Th 0.74800 0.33333 0.66667 1.00000
  Th4 Th 0.74800 0.66667 0.33333 1.00000
  Th5 Th 0.50000 0.00000 0.74805 1.00000
  Th6 Th 0.50000 0.74805 0.00000 1.00000
  Th7 Th 0.50000 0.25195 0.25195 1.00000
  Th8 Th 0.00000 1.00000 0.25200 1.00000
  Th9 Th 0.00000 0.25200 1.00000 1.00000
  Th10 Th 0.00000 0.74800 0.74800 1.00000
  Sn1 Sn 0.50000 0.00000 0.38741 1.00000
  Sn2 Sn 0.50000 0.38741 0.00000 1.00000
  Sn3 Sn 0.50000 0.61259 0.61259 1.00000
  Pb1 Pb 0.00000 1.00000 0.61132 1.00000
  Pb2 Pb 0.00000 0.61132 1.00000 1.00000
  Pb3 Pb 0.00000 0.38868 0.38868 1.00000
Get direct link