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Zn3Ga2Cu2HgSe8

Alexandria ALEX

Alex-ID: agm010737435 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Zn3Ga2Cu2HgSe8
Alex-ID
agm010737435
Elements
5
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
383.03
ų
Cell a
6.6906
Å
Cell b
7.0372
Å
Cell c
8.1352
Å
α angle
90.12
°
β angle
90.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3Ga2Cu2HgSe8
Zn
3.00 · 18.8%
Ga
2.00 · 12.5%
Cu
2.00 · 12.5%
Hg
1.00 · 6.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-0.5035
eV/atom
Corrected total energy
-54.5548
eV
Raw total energy
-54.5548
eV

Electronic Structure

Indirect band gap
0.2294
eV
Direct band gap
0.2294
eV
DOS at Fermi level
0.3154
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3E8_17_spg1

Decomposition

GaCuSe2 ZnSe HgSe

Computed at

2024-05-28 21:19:10.448474

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: agm010737435).

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 agm010737435
data_agm010737435
_cell_length_a     6.69058
_cell_length_b     7.03721
_cell_length_c     8.13516
_cell_angle_alpha  90.11842
_cell_angle_beta   90.04395
_cell_angle_gamma  89.99678
_cell_volume       383.02689
_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 0.00289 0.83171 0.24930 1.00000
  Zn2 Zn 0.50320 0.17517 0.74800 1.00000
  Zn3 Zn 0.50171 0.16743 0.25060 1.00000
  Ga1 Ga 0.50291 0.66922 0.49606 1.00000
  Ga2 Ga 0.00007 0.32913 0.00494 1.00000
  Cu1 Cu 0.00625 0.33619 0.49196 1.00000
  Cu2 Cu 0.49895 0.65675 0.00743 1.00000
  Hg1 Hg 0.00812 0.83511 0.75201 1.00000
  Se1 Se 0.86947 0.65446 0.48519 1.00000
  Se2 Se 0.37003 0.33208 0.00113 1.00000
  Se3 Se 0.37077 0.34009 0.49803 1.00000
  Se4 Se 0.86365 0.65123 0.01526 1.00000
  Se5 Se 0.41001 0.83007 0.75460 1.00000
  Se6 Se 0.37631 0.83143 0.24791 1.00000
  Se7 Se 0.87590 0.19586 0.74526 1.00000
  Se8 Se 0.87734 0.16408 0.25231 1.00000
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