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Ac12SnPb6

Alexandria ALEX

Alex-ID: agm003689784 · Space group: R-3 (#148)

Basic Information

Formula
Ac12SnPb6
Alex-ID
agm003689784
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
864.91
ų
Cell a
9.7031
Å
Cell b
9.7031
Å
Cell c
9.7031
Å
α angle
100.13
°
β angle
100.13
°
γ angle
100.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac12SnPb6
Ac
12.00 · 63.2%
Sn
1.00 · 5.3%
Pb
6.00 · 31.6%

Energy & Stability

Energy above hull
0.2203
eV/atom
Formation energy
-0.2774
eV/atom
Corrected total energy
-80.8254
eV
Raw total energy
-80.8254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
18.7469
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C12_37_spg148

Decomposition

Ac5Pb3 Ac5Sn3 Ac

Computed at

2022-04-13 07:11:42.638223

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: agm003689784).

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 agm003689784
data_agm003689784
_cell_length_a     9.70309
_cell_length_b     9.70309
_cell_length_c     9.70309
_cell_angle_alpha  100.12763
_cell_angle_beta   100.12763
_cell_angle_gamma  100.12763
_cell_volume       864.91376
_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
  Ac1 Ac 0.81146 0.58095 0.44437 1.00000
  Ac2 Ac 0.44437 0.81146 0.58095 1.00000
  Ac3 Ac 0.58095 0.44437 0.81146 1.00000
  Ac4 Ac 0.18854 0.41905 0.55563 1.00000
  Ac5 Ac 0.55563 0.18854 0.41905 1.00000
  Ac6 Ac 0.41905 0.55563 0.18854 1.00000
  Ac7 Ac 0.06476 0.95809 0.32974 1.00000
  Ac8 Ac 0.04191 0.67026 0.93524 1.00000
  Ac9 Ac 0.67026 0.93524 0.04191 1.00000
  Ac10 Ac 0.93524 0.04191 0.67026 1.00000
  Ac11 Ac 0.95809 0.32974 0.06476 1.00000
  Ac12 Ac 0.32974 0.06476 0.95809 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.69017 0.87366 0.37370 1.00000
  Pb2 Pb 0.62630 0.30983 0.12634 1.00000
  Pb3 Pb 0.12634 0.62630 0.30983 1.00000
  Pb4 Pb 0.30983 0.12634 0.62630 1.00000
  Pb5 Pb 0.37370 0.69017 0.87366 1.00000
  Pb6 Pb 0.87366 0.37370 0.69017 1.00000
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