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Cu(Sn2Pb)4

Alexandria ALEX

Alex-ID: agm097597385 · Space group: Cm (#8)

Basic Information

Formula
Cu(Sn2Pb)4
Alex-ID
agm097597385
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
377.12
ų
Cell a
8.6431
Å
Cell b
8.6431
Å
Cell c
5.9826
Å
α angle
85.92
°
β angle
94.08
°
γ angle
122.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu(Sn2Pb)4
Cu
1.00 · 7.7%
Sn
8.00 · 61.5%
Pb
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0809
eV/atom
Formation energy
0.0809
eV/atom
Corrected total energy
-49.9648
eV
Raw total energy
-49.9648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8826
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1385_spg5

Decomposition

Cu Sn Pb

Computed at

2025-06-15 06:33:34

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: agm097597385).

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 agm097597385
data_agm097597385
_cell_length_a     8.64310
_cell_length_b     8.64310
_cell_length_c     5.98262
_cell_angle_alpha  85.91934
_cell_angle_beta   94.08066
_cell_angle_gamma  122.15388
_cell_volume       377.12027
_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
  Cu1 Cu 0.99333 0.00667 0.51927 1.00000
  Sn1 Sn 0.12766 0.35641 0.68342 1.00000
  Sn2 Sn 0.18962 0.81038 0.56298 1.00000
  Sn3 Sn 0.70763 0.29237 0.64463 1.00000
  Sn4 Sn 0.64359 0.87234 0.68342 1.00000
  Sn5 Sn 0.34643 0.22220 0.41082 1.00000
  Sn6 Sn 0.37348 0.62652 0.31221 1.00000
  Sn7 Sn 0.83774 0.16226 0.26614 1.00000
  Sn8 Sn 0.77780 0.65357 0.41082 1.00000
  Pb1 Pb 0.01927 0.98073 0.00602 1.00000
  Pb2 Pb 0.99851 0.56620 0.03647 1.00000
  Pb3 Pb 0.43380 0.00149 0.03647 1.00000
  Pb4 Pb 0.52615 0.47385 0.93707 1.00000
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