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AcSnPb

Alexandria ALEX

Alex-ID: agm005643117 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
AcSnPb
Alex-ID
agm005643117
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
206.64
ų
Cell a
5.2247
Å
Cell b
6.8102
Å
Cell c
6.8102
Å
α angle
82.19
°
β angle
67.44
°
γ angle
67.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSnPb
Ac
2.00 · 33.3%
Sn
2.00 · 33.3%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1348
eV/atom
Formation energy
-0.4289
eV/atom
Corrected total energy
-26.2129
eV
Raw total energy
-26.2129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
2.8679
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_33_spg12

Decomposition

Ac3Sn5 Ac3Sn4 AcPb3

Computed at

2023-06-18 11:24:37.632911

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: agm005643117).

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 agm005643117
data_agm005643117
_cell_length_a     5.22466
_cell_length_b     6.81018
_cell_length_c     6.81018
_cell_angle_alpha  82.18994
_cell_angle_beta   67.44363
_cell_angle_gamma  67.44363
_cell_volume       206.63984
_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 0.25111 0.24889 0.24889 1.00000
  Ac2 Ac 0.74889 0.75111 0.75111 1.00000
  Sn1 Sn 1.00000 0.83691 0.16309 1.00000
  Sn2 Sn 0.00000 0.16309 0.83691 1.00000
  Pb1 Pb 0.50000 0.67121 0.32879 1.00000
  Pb2 Pb 0.50000 0.32879 0.67121 1.00000
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