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Cd2SnPb6

Alexandria ALEX

Alex-ID: agm005673170 · Space group: C2/m (#12)

Basic Information

Formula
Cd2SnPb6
Alex-ID
agm005673170
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
265.98
ų
Cell a
4.7948
Å
Cell b
8.0608
Å
Cell c
7.6919
Å
α angle
108.66
°
β angle
108.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2SnPb6
Cd
2.00 · 22.2%
Sn
1.00 · 11.1%
Pb
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0358
eV/atom
Formation energy
0.0358
eV/atom
Corrected total energy
-27.7780
eV
Raw total energy
-27.7780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
4.4713
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_734_spg12

Decomposition

Cd Sn Pb

Computed at

2023-07-06 16:10:53.784011

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: agm005673170).

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 agm005673170
data_agm005673170
_cell_length_a     4.79480
_cell_length_b     8.06075
_cell_length_c     7.69191
_cell_angle_alpha  108.66365
_cell_angle_beta   108.16041
_cell_angle_gamma  89.99995
_cell_volume       265.97924
_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
  Cd1 Cd 0.94444 0.17164 0.88889 1.00000
  Cd2 Cd 0.05556 0.82836 0.11111 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.39423 0.83735 0.78847 1.00000
  Pb2 Pb 0.60577 0.16265 0.21153 1.00000
  Pb3 Pb 0.71915 0.83698 0.43829 1.00000
  Pb4 Pb 0.15862 0.49201 0.31723 1.00000
  Pb5 Pb 0.28085 0.16302 0.56171 1.00000
  Pb6 Pb 0.84138 0.50799 0.68277 1.00000
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