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Ac8Sn2Pb3

Alexandria ALEX

Alex-ID: agm003354841 · Space group: C2/m (#12)

Basic Information

Formula
Ac8Sn2Pb3
Alex-ID
agm003354841
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
622.87
ų
Cell a
8.1954
Å
Cell b
9.2116
Å
Cell c
9.8429
Å
α angle
117.90
°
β angle
106.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8Sn2Pb3
Ac
8.00 · 61.5%
Sn
2.00 · 15.4%
Pb
3.00 · 23.1%

Energy & Stability

Energy above hull
0.3071
eV/atom
Formation energy
-0.2454
eV/atom
Corrected total energy
-55.1879
eV
Raw total energy
-55.1879
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0300
eV
DOS at Fermi level
9.6146
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_9_spg12

Decomposition

Ac5Pb3 Ac5Sn3 Ac4Pb3

Computed at

2022-02-03 12:56:37.573203

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: agm003354841).

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 agm003354841
data_agm003354841
_cell_length_a     8.19541
_cell_length_b     9.21160
_cell_length_c     9.84287
_cell_angle_alpha  117.90018
_cell_angle_beta   106.25846
_cell_angle_gamma  90.00000
_cell_volume       622.87186
_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 0.82240 0.59433 0.18866 1.00000
  Ac2 Ac 0.17760 0.40567 0.81134 1.00000
  Ac3 Ac 0.92290 0.11793 0.23586 1.00000
  Ac4 Ac 0.07710 0.88207 0.76414 1.00000
  Ac5 Ac 0.59426 0.63161 0.76108 1.00000
  Ac6 Ac 0.59426 0.12947 0.76108 1.00000
  Ac7 Ac 0.40574 0.87053 0.23892 1.00000
  Ac8 Ac 0.40574 0.36839 0.23892 1.00000
  Sn1 Sn 0.33612 0.25008 0.50015 1.00000
  Sn2 Sn 0.66388 0.74992 0.49985 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
  Pb2 Pb 0.00000 0.26282 0.00000 1.00000
  Pb3 Pb 1.00000 0.73718 1.00000 1.00000
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