Navigation

HEAS Data Platform · Materials Science Database

ZnS

Alexandria ALEX

Alex-ID: agm005267178 · Space group: R3m (#160)

Basic Information

Formula
ZnS
Alex-ID
agm005267178
Elements
2
Sites
10
Space group
R3m (#160)
Crystal system
trigonal
Volume
202.13
ų
Cell a
15.9163
Å
Cell b
15.9163
Å
Cell c
15.9163
Å
α angle
13.89
°
β angle
13.89
°
γ angle
13.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnS
Zn
5.00 · 50.0%
S
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-1.1331
eV/atom
Corrected total energy
-38.3593
eV
Raw total energy
-35.0420
eV

Electronic Structure

Indirect band gap
2.0750
eV
Direct band gap
2.0750
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_509_spg160

Decomposition

ZnS

Computed at

2024-10-08 15:43:32

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: agm005267178).

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 agm005267178
data_agm005267178
_cell_length_a     15.91627
_cell_length_b     15.91627
_cell_length_c     15.91627
_cell_angle_alpha  13.88710
_cell_angle_beta   13.88710
_cell_angle_gamma  13.88710
_cell_volume       202.13078
_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 0.60004 0.60004 0.60004 1.00000
  Zn2 Zn 0.86672 0.86672 0.86672 1.00000
  Zn3 Zn 0.46660 0.46660 0.46660 1.00000
  Zn4 Zn 0.00007 0.00007 0.00007 1.00000
  Zn5 Zn 0.73339 0.73339 0.73339 1.00000
  S1 S 0.05004 0.05004 0.05004 1.00000
  S2 S 0.78324 0.78324 0.78324 1.00000
  S3 S 0.64998 0.64998 0.64998 1.00000
  S4 S 0.51660 0.51660 0.51660 1.00000
  S5 S 0.91665 0.91665 0.91665 1.00000
Get direct link