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Zn(HS3)2

Alexandria ALEX

Alex-ID: agm097519684 · Space group: P1 (#1)

Basic Information

Formula
Zn(HS3)2
Alex-ID
agm097519684
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
230.86
ų
Cell a
5.3316
Å
Cell b
6.3684
Å
Cell c
7.8395
Å
α angle
114.63
°
β angle
73.67
°
γ angle
91.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(HS3)2
Zn
1.00 · 11.1%
H
2.00 · 22.2%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0737
eV/atom
Formation energy
-0.5956
eV/atom
Corrected total energy
-37.8830
eV
Raw total energy
-33.9022
eV

Electronic Structure

Indirect band gap
1.7754
eV
Direct band gap
1.8182
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1299_spg12

Decomposition

H2S5 ZnS

Computed at

2025-04-08 13:01:58

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: agm097519684).

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 agm097519684
data_agm097519684
_cell_length_a     5.33163
_cell_length_b     6.36840
_cell_length_c     7.83950
_cell_angle_alpha  114.63003
_cell_angle_beta   73.67296
_cell_angle_gamma  91.33763
_cell_volume       230.85974
_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 0.63582 0.59200 0.67301 1.00000
  H1 H 0.81744 0.94370 0.98099 1.00000
  H2 H 0.76148 0.09333 0.81572 1.00000
  S1 S 0.15327 0.59408 0.84928 1.00000
  S2 S 0.55194 0.59153 0.40211 1.00000
  S3 S 0.61176 0.99124 0.92739 1.00000
  S4 S 0.84804 0.77965 0.32985 1.00000
  S5 S 0.96205 0.35539 0.66878 1.00000
  S6 S 0.15820 0.55907 0.10286 1.00000
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