Navigation

HEAS Data Platform · Materials Science Database

ZnCu5(GeS4)2

Alexandria ALEX

Alex-ID: agm010296472 · Space group: P1 (#1)

Basic Information

Formula
ZnCu5(GeS4)2
Alex-ID
agm010296472
Elements
4
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
300.43
ų
Cell a
5.3254
Å
Cell b
6.5012
Å
Cell c
9.9464
Å
α angle
77.58
°
β angle
74.46
°
γ angle
65.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCu5(GeS4)2
Zn
1.00 · 6.3%
Cu
5.00 · 31.3%
Ge
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-0.7063
eV/atom
Corrected total energy
-75.6328
eV
Raw total energy
-70.3251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0497
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5D8_51_spg1

Decomposition

Cu5Ge2S7 ZnS

Computed at

2024-08-18 12:55:48.139897

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: agm010296472).

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 agm010296472
data_agm010296472
_cell_length_a     5.32536
_cell_length_b     6.50123
_cell_length_c     9.94644
_cell_angle_alpha  77.58203
_cell_angle_beta   74.46348
_cell_angle_gamma  65.79407
_cell_volume       300.42869
_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 0.75142 0.62531 0.87618 1.00000
  Cu1 Cu 0.74846 0.12465 0.37444 1.00000
  Cu2 Cu 0.24905 0.37207 0.12907 1.00000
  Cu3 Cu 0.25027 0.87718 0.62137 1.00000
  Cu4 Cu 0.00339 0.00096 0.00202 1.00000
  Cu5 Cu 0.99646 0.49986 0.49703 1.00000
  Ge1 Ge 0.49390 0.74969 0.25282 1.00000
  Ge2 Ge 0.50659 0.25025 0.74714 1.00000
  S1 S 0.61909 0.30839 0.93910 1.00000
  S2 S 0.62285 0.81474 0.43574 1.00000
  S3 S 0.13359 0.56151 0.68393 1.00000
  S4 S 0.12626 0.06148 0.19015 1.00000
  S5 S 0.37787 0.43602 0.31210 1.00000
  S6 S 0.37079 0.94513 0.80913 1.00000
  S7 S 0.87589 0.68665 0.06847 1.00000
  S8 S 0.87412 0.18611 0.56132 1.00000
Get direct link