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ZnCu2GeSe4

Alexandria ALEX

Alex-ID: agm010874692 · Space group: I-4 (#82)

Alexandria Database API

Basic Information

Formula
ZnCu2GeSe4
Alex-ID
agm010874692
Elements
4
Sites
8
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
180.87
ų
Cell a
6.9152
Å
Cell b
6.9152
Å
Cell c
6.9152
Å
α angle
131.64
°
β angle
131.64
°
γ angle
70.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCu2GeSe4
Zn
1.00 · 12.5%
Cu
2.00 · 25.0%
Ge
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-0.3484
eV/atom
Corrected total energy
-30.9652
eV
Raw total energy
-30.9652
eV

Electronic Structure

Indirect band gap
0.0677
eV
Direct band gap
0.0677
eV
DOS at Fermi level
0.7433
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_978_spg1

Decomposition

Cu5Ge2Se7 ZnSe GeSe

Computed at

2024-05-09 13:51:56.982972

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: agm010874692).

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 agm010874692
data_agm010874692
_cell_length_a     6.91517
_cell_length_b     6.91517
_cell_length_c     6.91517
_cell_angle_alpha  131.64484
_cell_angle_beta   131.64484
_cell_angle_gamma  70.79054
_cell_volume       180.87055
_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 0.25000 0.75000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.75000 0.25000 0.50000 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.11917 0.62126 0.98978 1.00000
  Se2 Se 0.63149 0.12939 0.01022 1.00000
  Se3 Se 0.87061 0.88083 0.50210 1.00000
  Se4 Se 0.37874 0.36851 0.49790 1.00000
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