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ZnCu2GeSeS3

Alexandria ALEX

Alex-ID: agm010869744 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
ZnCu2GeSeS3
Alex-ID
agm010869744
Elements
5
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
159.28
ų
Cell a
5.4280
Å
Cell b
5.4391
Å
Cell c
6.6141
Å
α angle
114.27
°
β angle
114.17
°
γ angle
89.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCu2GeSeS3
Zn
1.00 · 12.5%
Cu
2.00 · 25.0%
Ge
1.00 · 12.5%
Se
1.00 · 12.5%
S
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-0.6598
eV/atom
Corrected total energy
-35.3668
eV
Raw total energy
-33.3764
eV

Electronic Structure

Indirect band gap
0.3465
eV
Direct band gap
0.3465
eV
DOS at Fermi level
-0.0202
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E3_52_spg1

Decomposition

Cu5Ge2Se7 ZnCu2GeS4 GeSe ZnS

Computed at

2024-04-24 07:02:06.814955

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: agm010869744).

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 agm010869744
data_agm010869744
_cell_length_a     5.42802
_cell_length_b     5.43907
_cell_length_c     6.61407
_cell_angle_alpha  114.27045
_cell_angle_beta   114.16673
_cell_angle_gamma  89.66691
_cell_volume       159.28075
_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 0.25818 0.73881 0.49438 1.00000
  Cu1 Cu 0.99730 0.99361 0.01392 1.00000
  Cu2 Cu 0.72969 0.25816 0.48540 1.00000
  Ge1 Ge 0.50907 0.50643 0.00291 1.00000
  Se1 Se 0.11816 0.13064 0.75037 1.00000
  S1 S 0.63407 0.62308 0.75723 1.00000
  S2 S 0.86893 0.37483 0.24760 1.00000
  S3 S 0.38461 0.87444 0.24820 1.00000
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