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ZnSn6

Alexandria ALEX

Alex-ID: agm005405026 · Space group: Im-3m (#229)

Basic Information

Formula
ZnSn6
Alex-ID
agm005405026
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
270.79
ų
Cell a
7.0592
Å
Cell b
7.0592
Å
Cell c
7.0592
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnSn6
Zn
1.00 · 14.3%
Sn
6.00 · 85.7%

Energy & Stability

Energy above hull
0.2379
eV/atom
Formation energy
0.2379
eV/atom
Corrected total energy
-23.6302
eV
Raw total energy
-23.6302
eV

Electronic Structure

Indirect band gap
0.2773
eV
Direct band gap
0.2773
eV
DOS at Fermi level
0.4935
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

Sn Zn

Computed at

2022-12-15 20:10:38.910437

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: agm005405026).

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 agm005405026
data_agm005405026
_cell_length_a     7.05915
_cell_length_b     7.05915
_cell_length_c     7.05915
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       270.79185
_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 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.25000 0.75000 0.50000 1.00000
  Sn2 Sn 0.50000 0.75000 0.25000 1.00000
  Sn3 Sn 0.25000 0.50000 0.75000 1.00000
  Sn4 Sn 0.75000 0.25000 0.50000 1.00000
  Sn5 Sn 0.50000 0.25000 0.75000 1.00000
  Sn6 Sn 0.75000 0.50000 0.25000 1.00000
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