Navigation

HEAS Data Platform · Materials Science Database

ZnCu2GeSe4

Alexandria ALEX

Alex-ID: agm010346587 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
ZnCu2GeSe4
Alex-ID
agm010346587
Elements
4
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
361.50
ų
Cell a
6.5766
Å
Cell b
6.9147
Å
Cell c
7.9494
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCu2GeSe4
Zn
2.00 · 12.5%
Cu
4.00 · 25.0%
Ge
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0141
eV/atom
Formation energy
-0.3391
eV/atom
Corrected total energy
-61.7813
eV
Raw total energy
-61.7813
eV

Electronic Structure

Indirect band gap
0.0976
eV
Direct band gap
0.1781
eV
DOS at Fermi level
1.1379
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_1147_spg4

Decomposition

Cu5Ge2Se7 ZnSe GeSe

Computed at

2024-05-03 18:14:22.271409

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: agm010346587).

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 agm010346587
data_agm010346587
_cell_length_a     6.57656
_cell_length_b     6.91472
_cell_length_c     7.94943
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       361.50119
_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 0.69299 0.65600 0.00000 1.00000
  Zn2 Zn 0.19299 0.34400 0.50000 1.00000
  Cu1 Cu 0.70000 0.17037 0.74928 1.00000
  Cu2 Cu 0.70000 0.17037 0.25072 1.00000
  Cu3 Cu 0.20000 0.82963 0.75072 1.00000
  Cu4 Cu 0.20000 0.82963 0.24928 1.00000
  Ge1 Ge 0.69357 0.66467 0.50000 1.00000
  Ge2 Ge 0.19357 0.33533 0.00000 1.00000
  Se1 Se 0.56819 0.84036 0.74646 1.00000
  Se2 Se 0.56819 0.84036 0.25354 1.00000
  Se3 Se 0.06819 0.15964 0.75354 1.00000
  Se4 Se 0.06819 0.15964 0.24646 1.00000
  Se5 Se 0.06558 0.68053 0.50000 1.00000
  Se6 Se 0.56558 0.31947 0.00000 1.00000
  Se7 Se 0.57336 0.33236 0.50000 1.00000
  Se8 Se 0.07336 0.66764 0.00000 1.00000
Get direct link