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Zn3In3Cu6(SeS2)4

Alexandria ALEX

Alex-ID: agm010650433 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Zn3In3Cu6(SeS2)4
Alex-ID
agm010650433
Elements
5
Sites
24
Space group
Cm (#8)
Crystal system
monoclinic
Volume
514.20
ų
Cell a
5.5235
Å
Cell b
5.5235
Å
Cell c
17.3081
Å
α angle
80.69
°
β angle
80.69
°
γ angle
89.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3In3Cu6(SeS2)4
Zn
3.00 · 12.5%
In
3.00 · 12.5%
Cu
6.00 · 25.0%
Se
4.00 · 16.7%
S
8.00 · 33.3%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
-0.6613
eV/atom
Corrected total energy
-99.9563
eV
Raw total energy
-94.6486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.3975
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B3C4D6E8_0_spg8

Decomposition

InCu2Se3 InCu2S3 ZnS

Computed at

2024-05-15 19:00:51.120476

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: agm010650433).

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 agm010650433
data_agm010650433
_cell_length_a     5.52350
_cell_length_b     5.52350
_cell_length_c     17.30806
_cell_angle_alpha  80.68519
_cell_angle_beta   80.68519
_cell_angle_gamma  89.02038
_cell_volume       514.19566
_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 0.99422 0.99422 0.00054 1.00000
  Zn2 Zn 0.32849 0.32849 0.34200 1.00000
  Zn3 Zn 0.65758 0.65758 0.67088 1.00000
  In1 In 0.50398 0.50398 0.99838 1.00000
  In2 In 0.83256 0.83256 0.33850 1.00000
  In3 In 0.17019 0.17019 0.66898 1.00000
  Cu1 Cu 0.92133 0.42152 0.15787 1.00000
  Cu2 Cu 0.26475 0.73697 0.49952 1.00000
  Cu3 Cu 0.60163 0.07144 0.82893 1.00000
  Cu4 Cu 0.42152 0.92133 0.15787 1.00000
  Cu5 Cu 0.73697 0.26475 0.49952 1.00000
  Cu6 Cu 0.07144 0.60163 0.82893 1.00000
  Se1 Se 0.61454 0.61454 0.24466 1.00000
  Se2 Se 0.94779 0.94779 0.57793 1.00000
  Se3 Se 0.28303 0.28303 0.90691 1.00000
  Se4 Se 0.14245 0.14245 0.24406 1.00000
  S1 S 0.47126 0.47126 0.58110 1.00000
  S2 S 0.80614 0.80614 0.91147 1.00000
  S3 S 0.19640 0.71733 0.08688 1.00000
  S4 S 0.52655 0.04639 0.42713 1.00000
  S5 S 0.86104 0.38225 0.75697 1.00000
  S6 S 0.71733 0.19640 0.08688 1.00000
  S7 S 0.04639 0.52655 0.42713 1.00000
  S8 S 0.38225 0.86104 0.75697 1.00000
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