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ZnCu2Ge(SeS)2

Alexandria ALEX

Alex-ID: agm005228318 · Space group: Fmm2 (#42)

Basic Information

Formula
ZnCu2Ge(SeS)2
Alex-ID
agm005228318
Elements
5
Sites
8
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
166.24
ų
Cell a
6.7582
Å
Cell b
6.7285
Å
Cell c
5.4914
Å
α angle
66.26
°
β angle
65.69
°
γ angle
48.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCu2Ge(SeS)2
Zn
1.00 · 12.5%
Cu
2.00 · 25.0%
Ge
1.00 · 12.5%
Se
2.00 · 25.0%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0181
eV/atom
Formation energy
-0.5459
eV/atom
Corrected total energy
-33.8190
eV
Raw total energy
-32.4920
eV

Electronic Structure

Indirect band gap
0.0171
eV
Direct band gap
0.0171
eV
DOS at Fermi level
0.4624
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2E2_2_spg5

Decomposition

Cu5Ge2Se7 ZnCu2GeS4 GeSe ZnS

Computed at

2023-04-21 02:24:22.785247

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: agm005228318).

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 agm005228318
data_agm005228318
_cell_length_a     6.75818
_cell_length_b     6.72849
_cell_length_c     5.49139
_cell_angle_alpha  66.25600
_cell_angle_beta   65.69007
_cell_angle_gamma  48.05393
_cell_volume       166.23715
_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 0.99034 0.99034 0.00966 1.00000
  Cu1 Cu 0.76142 0.76142 0.73858 1.00000
  Cu2 Cu 0.26142 0.26142 0.23858 1.00000
  Ge1 Ge 0.49476 0.49476 0.50524 1.00000
  Se1 Se 0.37983 0.87408 0.12592 1.00000
  Se2 Se 0.87408 0.37983 0.62017 1.00000
  S1 S 0.12809 0.61005 0.87191 1.00000
  S2 S 0.61005 0.12809 0.38995 1.00000
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