Navigation

HEAS Data Platform · Materials Science Database

Zn3InCuS5

Alexandria ALEX

Alex-ID: agm005267259 · Space group: P1 (#1)

Basic Information

Formula
Zn3InCuS5
Alex-ID
agm005267259
Elements
4
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
416.91
ų
Cell a
6.3825
Å
Cell b
6.7247
Å
Cell c
10.2782
Å
α angle
70.92
°
β angle
89.96
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3InCuS5
Zn
6.00 · 30.0%
In
2.00 · 10.0%
Cu
2.00 · 10.0%
S
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-0.9886
eV/atom
Corrected total energy
-82.5744
eV
Raw total energy
-75.9398
eV

Electronic Structure

Indirect band gap
0.8077
eV
Direct band gap
0.8077
eV
DOS at Fermi level
-0.0676
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D5_38_spg1

Decomposition

InCuS2 ZnS

Computed at

2024-10-08 17:17:02

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: agm005267259).

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 agm005267259
data_agm005267259
_cell_length_a     6.38247
_cell_length_b     6.72465
_cell_length_c     10.27820
_cell_angle_alpha  70.92418
_cell_angle_beta   89.95980
_cell_angle_gamma  89.94335
_cell_volume       416.91464
_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 0.49322 0.13090 0.40249 1.00000
  Zn2 Zn 0.49978 0.53369 0.59906 1.00000
  Zn3 Zn 0.50728 0.93202 0.79579 1.00000
  Zn4 Zn 0.99838 0.66402 0.00290 1.00000
  Zn5 Zn 0.99991 0.06812 0.20737 1.00000
  Zn6 Zn 0.00111 0.87052 0.59026 1.00000
  In1 In 0.49917 0.73507 0.20091 1.00000
  In2 In 0.99810 0.27241 0.80050 1.00000
  Cu1 Cu 0.49832 0.33366 0.00180 1.00000
  Cu2 Cu 0.99840 0.46147 0.39886 1.00000
  S1 S 0.13557 0.33464 0.01086 1.00000
  S2 S 0.10616 0.73165 0.20283 1.00000
  S3 S 0.12659 0.13847 0.40074 1.00000
  S4 S 0.12892 0.54219 0.58741 1.00000
  S5 S 0.13107 0.91959 0.79815 1.00000
  S6 S 0.60567 0.26661 0.80321 1.00000
  S7 S 0.62882 0.66146 0.99085 1.00000
  S8 S 0.62891 0.08594 0.19908 1.00000
  S9 S 0.63540 0.45360 0.40845 1.00000
  S10 S 0.62922 0.86398 0.59849 1.00000
Get direct link