Navigation

HEAS Data Platform · Materials Science Database

ZnS

Alexandria ALEX

Alex-ID: agm005223979 · Space group: P3m1 (#156)

Alexandria Database API

Basic Information

Formula
ZnS
Alex-ID
agm005223979
Elements
2
Sites
32
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
645.89
ų
Cell a
3.8483
Å
Cell b
3.8483
Å
Cell c
50.3618
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnS
Zn
16.00 · 50.0%
S
16.00 · 50.0%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-1.1364
eV/atom
Corrected total energy
-122.8570
eV
Raw total energy
-112.2417
eV

Electronic Structure

Indirect band gap
2.0534
eV
Direct band gap
2.0534
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_11599_spg186

Decomposition

ZnS

Computed at

2024-10-08 15:45:02

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: agm005223979).

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 agm005223979
data_agm005223979
_cell_length_a     3.84826
_cell_length_b     3.84826
_cell_length_c     50.36176
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       645.89427
_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 0.33333 0.66667 0.56253 1.00000
  Zn2 Zn 0.66667 0.33333 0.12497 1.00000
  Zn3 Zn 0.00000 0.00000 0.37500 1.00000
  Zn4 Zn 0.33333 0.66667 0.06257 1.00000
  Zn5 Zn 0.66667 0.33333 0.50001 1.00000
  Zn6 Zn 0.33333 0.66667 0.31249 1.00000
  Zn7 Zn 0.66667 0.33333 0.25004 1.00000
  Zn8 Zn 0.00000 0.00000 0.81255 1.00000
  Zn9 Zn 0.66667 0.33333 0.74998 1.00000
  Zn10 Zn 0.00000 0.00000 0.18747 1.00000
  Zn11 Zn 0.33333 0.66667 0.43750 1.00000
  Zn12 Zn 0.33333 0.66667 0.93746 1.00000
  Zn13 Zn 0.00000 0.00000 0.62502 1.00000
  Zn14 Zn 0.66667 0.33333 0.87506 1.00000
  Zn15 Zn 0.33333 0.66667 0.68753 1.00000
  Zn16 Zn 0.00000 0.00000 0.00001 1.00000
  S1 S 0.00000 0.00000 0.23440 1.00000
  S2 S 0.33333 0.66667 0.35930 1.00000
  S3 S 0.66667 0.33333 0.29686 1.00000
  S4 S 0.66667 0.33333 0.54691 1.00000
  S5 S 0.33333 0.66667 0.10937 1.00000
  S6 S 0.66667 0.33333 0.79681 1.00000
  S7 S 0.33333 0.66667 0.98429 1.00000
  S8 S 0.66667 0.33333 0.92185 1.00000
  S9 S 0.00000 0.00000 0.85943 1.00000
  S10 S 0.33333 0.66667 0.60932 1.00000
  S11 S 0.00000 0.00000 0.42190 1.00000
  S12 S 0.33333 0.66667 0.73435 1.00000
  S13 S 0.00000 0.00000 0.67191 1.00000
  S14 S 0.00000 0.00000 0.04692 1.00000
  S15 S 0.66667 0.33333 0.17179 1.00000
  S16 S 0.33333 0.66667 0.48431 1.00000
Get direct link