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ZnSnS3

Alexandria ALEX

Alex-ID: agm005508379 · Space group: R3c (#161)

Basic Information

Formula
ZnSnS3
Alex-ID
agm005508379
Elements
3
Sites
10
Space group
R3c (#161)
Crystal system
trigonal
Volume
207.23
ų
Cell a
6.8780
Å
Cell b
6.8780
Å
Cell c
6.8780
Å
α angle
55.72
°
β angle
55.72
°
γ angle
55.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnSnS3
Zn
2.00 · 20.0%
Sn
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1668
eV/atom
Formation energy
-0.7818
eV/atom
Corrected total energy
-43.1446
eV
Raw total energy
-39.1639
eV

Electronic Structure

Indirect band gap
0.3667
eV
Direct band gap
0.3667
eV
DOS at Fermi level
0.2929
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_20_spg148

Decomposition

SnS2 ZnS

Computed at

2023-03-20 13:12:22.385932

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: agm005508379).

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 agm005508379
data_agm005508379
_cell_length_a     6.87799
_cell_length_b     6.87799
_cell_length_c     6.87799
_cell_angle_alpha  55.71911
_cell_angle_beta   55.71911
_cell_angle_gamma  55.71911
_cell_volume       207.22842
_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 0.20532 0.20532 0.20532 1.00000
  Zn2 Zn 0.70532 0.70532 0.70532 1.00000
  Sn1 Sn 0.49661 0.49661 0.49661 1.00000
  Sn2 Sn 0.99661 0.99661 0.99661 1.00000
  S1 S 0.40966 0.09017 0.80882 1.00000
  S2 S 0.80882 0.40966 0.09017 1.00000
  S3 S 0.09017 0.80882 0.40966 1.00000
  S4 S 0.30882 0.59017 0.90966 1.00000
  S5 S 0.90966 0.30882 0.59017 1.00000
  S6 S 0.59017 0.90966 0.30882 1.00000
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