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Zn2Sn4Sb

Alexandria ALEX

Alex-ID: agm096789786 · Space group: Pm (#6)

Basic Information

Formula
Zn2Sn4Sb
Alex-ID
agm096789786
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
193.14
ų
Cell a
4.4730
Å
Cell b
4.5664
Å
Cell c
9.4582
Å
α angle
91.31
°
β angle
90.00
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Sn4Sb
Zn
2.00 · 28.6%
Sn
4.00 · 57.1%
Sb
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1254
eV/atom
Formation energy
0.1077
eV/atom
Corrected total energy
-21.9366
eV
Raw total energy
-21.9366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2956
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6196_spg8

Decomposition

ZnSnSb2 Zn Sn

Computed at

2025-04-11 15:41:15

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: agm096789786).

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 agm096789786
data_agm096789786
_cell_length_a     4.47295
_cell_length_b     4.56644
_cell_length_c     9.45823
_cell_angle_alpha  91.30534
_cell_angle_beta   89.99652
_cell_angle_gamma  89.98102
_cell_volume       193.13864
_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 0.99916 0.72428 0.90464 1.00000
  Zn2 Zn 0.49936 0.20787 0.51224 1.00000
  Sn1 Sn 0.50153 0.47942 0.25253 1.00000
  Sn2 Sn 0.99933 0.20603 0.69715 1.00000
  Sn3 Sn 0.99960 0.94548 0.35855 1.00000
  Sn4 Sn 0.49939 0.70892 0.70620 1.00000
  Sb1 Sb 0.00162 0.22800 0.06869 1.00000
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