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Zn3SeS2

Alexandria ALEX

Alex-ID: agm005602465 · Space group: Cc (#9)

Basic Information

Formula
Zn3SeS2
Alex-ID
agm005602465
Elements
3
Sites
12
Space group
Cc (#9)
Crystal system
monoclinic
Volume
255.06
ų
Cell a
6.7876
Å
Cell b
6.7876
Å
Cell c
6.7815
Å
α angle
99.58
°
β angle
99.58
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3SeS2
Zn
6.00 · 50.0%
Se
2.00 · 16.7%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-0.9880
eV/atom
Corrected total energy
-43.0158
eV
Raw total energy
-40.3620
eV

Electronic Structure

Indirect band gap
1.6914
eV
Direct band gap
1.6914
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2356_spg9

Decomposition

ZnSe ZnS

Computed at

2023-08-25 03:31:03.807521

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: agm005602465).

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 agm005602465
data_agm005602465
_cell_length_a     6.78757
_cell_length_b     6.78757
_cell_length_c     6.78147
_cell_angle_alpha  99.58407
_cell_angle_beta   99.58408
_cell_angle_gamma  120.02425
_cell_volume       255.05650
_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 0.05469 0.23453 0.39157 1.00000
  Zn2 Zn 0.23453 0.05469 0.89157 1.00000
  Zn3 Zn 0.88455 0.39762 0.87914 1.00000
  Zn4 Zn 0.39762 0.88455 0.37914 1.00000
  Zn5 Zn 0.54258 0.70874 0.87788 1.00000
  Zn6 Zn 0.70874 0.54258 0.37788 1.00000
  Se1 Se 0.09690 0.92713 0.50694 1.00000
  Se2 Se 0.92713 0.09690 0.00694 1.00000
  S1 S 0.59523 0.42975 0.00763 1.00000
  S2 S 0.75935 0.26398 0.50812 1.00000
  S3 S 0.42975 0.59523 0.50763 1.00000
  S4 S 0.26398 0.75935 0.00812 1.00000
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