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Ac10(SnPb)3

Alexandria ALEX

Alex-ID: agm005669229 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Ac10(SnPb)3
Alex-ID
agm005669229
Elements
3
Sites
16
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
628.47
ų
Cell a
7.4072
Å
Cell b
9.8981
Å
Cell c
9.8980
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac10(SnPb)3
Ac
10.00 · 62.5%
Sn
3.00 · 18.8%
Pb
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0007
eV/atom
Formation energy
-0.5505
eV/atom
Corrected total energy
-73.0266
eV
Raw total energy
-73.0266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
16.6011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C10_0_spg189

Decomposition

Ac5Pb3 Ac5Sn3

Computed at

2023-06-19 15:18:57.405798

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: agm005669229).

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 agm005669229
data_agm005669229
_cell_length_a     7.40723
_cell_length_b     9.89805
_cell_length_c     9.89805
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       628.47210
_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 0.25390 0.66667 0.33333 1.00000
  Ac2 Ac 0.25390 0.33333 0.66667 1.00000
  Ac3 Ac 0.74610 0.33333 0.66667 1.00000
  Ac4 Ac 0.74610 0.66667 0.33333 1.00000
  Ac5 Ac 0.50000 0.00000 0.75738 1.00000
  Ac6 Ac 0.50000 0.75738 0.00000 1.00000
  Ac7 Ac 0.50000 0.24262 0.24262 1.00000
  Ac8 Ac 0.00000 0.00000 0.24353 1.00000
  Ac9 Ac 0.00000 0.24353 1.00000 1.00000
  Ac10 Ac 0.00000 0.75647 0.75647 1.00000
  Sn1 Sn 0.50000 0.00000 0.39418 1.00000
  Sn2 Sn 0.50000 0.39418 0.00000 1.00000
  Sn3 Sn 0.50000 0.60582 0.60582 1.00000
  Pb1 Pb 0.00000 0.00000 0.60534 1.00000
  Pb2 Pb 0.00000 0.60534 1.00000 1.00000
  Pb3 Pb 0.00000 0.39466 0.39466 1.00000
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