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Zn(CuSn2)4

Alexandria ALEX

Alex-ID: agm097760145 · Space group: Pm (#6)

Basic Information

Formula
Zn(CuSn2)4
Alex-ID
agm097760145
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
288.78
ų
Cell a
4.2972
Å
Cell b
8.3158
Å
Cell c
9.1215
Å
α angle
62.37
°
β angle
89.77
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(CuSn2)4
Zn
1.00 · 7.7%
Cu
4.00 · 30.8%
Sn
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0981
eV/atom
Formation energy
0.0886
eV/atom
Corrected total energy
-48.7883
eV
Raw total energy
-48.7883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0265
eV
DOS at Fermi level
5.2487
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_776_spg1

Decomposition

Zn8Cu5 Cu Sn

Computed at

2025-06-15 05:10:00

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: agm097760145).

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 agm097760145
data_agm097760145
_cell_length_a     4.29723
_cell_length_b     8.31581
_cell_length_c     9.12152
_cell_angle_alpha  62.37032
_cell_angle_beta   89.77304
_cell_angle_gamma  89.94853
_cell_volume       288.78368
_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
  Zn1 Zn 0.26780 0.90294 0.99297 1.00000
  Cu1 Cu 0.76565 0.09365 0.98461 1.00000
  Cu2 Cu 0.27004 0.52707 0.16509 1.00000
  Cu3 Cu 0.26869 0.56574 0.44134 1.00000
  Cu4 Cu 0.77190 0.05799 0.41770 1.00000
  Sn1 Sn 0.76993 0.34737 0.10222 1.00000
  Sn2 Sn 0.76909 0.69083 0.21182 1.00000
  Sn3 Sn 0.76896 0.67752 0.56942 1.00000
  Sn4 Sn 0.76912 0.98929 0.73894 1.00000
  Sn5 Sn 0.27229 0.95514 0.29210 1.00000
  Sn6 Sn 0.27080 0.23405 0.45781 1.00000
  Sn7 Sn 0.26779 0.30083 0.78455 1.00000
  Sn8 Sn 0.26797 0.65758 0.84144 1.00000
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