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Zn3In2Cu2HgSe8

Alexandria ALEX

Alex-ID: agm010745941 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Zn3In2Cu2HgSe8
Alex-ID
agm010745941
Elements
5
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
406.01
ų
Cell a
6.8162
Å
Cell b
7.1795
Å
Cell c
8.2966
Å
α angle
90.07
°
β angle
89.96
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3In2Cu2HgSe8
Zn
3.00 · 18.8%
In
2.00 · 12.5%
Cu
2.00 · 12.5%
Hg
1.00 · 6.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-0.4811
eV/atom
Corrected total energy
-53.6773
eV
Raw total energy
-53.6773
eV

Electronic Structure

Indirect band gap
0.0069
eV
Direct band gap
0.0069
eV
DOS at Fermi level
1.8288
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3E8_17_spg1

Decomposition

InCu(HgSe2)2 InCuSe2 ZnSe

Computed at

2024-04-21 16:38:14.988793

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: agm010745941).

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 agm010745941
data_agm010745941
_cell_length_a     6.81619
_cell_length_b     7.17950
_cell_length_c     8.29661
_cell_angle_alpha  90.07279
_cell_angle_beta   89.96068
_cell_angle_gamma  89.97351
_cell_volume       406.00936
_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 0.00124 0.16501 0.74963 1.00000
  Zn2 Zn 0.50302 0.82943 0.25010 1.00000
  Zn3 Zn 0.50069 0.83651 0.75036 1.00000
  In1 In 0.50284 0.33374 0.50426 1.00000
  In2 In 0.00147 0.66845 0.99435 1.00000
  Cu1 Cu 0.00884 0.66840 0.50909 1.00000
  Cu2 Cu 0.50013 0.33768 0.99207 1.00000
  Hg1 Hg 0.00484 0.16125 0.25006 1.00000
  Se1 Se 0.89066 0.34962 0.51540 1.00000
  Se2 Se 0.39144 0.66348 0.99841 1.00000
  Se3 Se 0.36618 0.68071 0.50158 1.00000
  Se4 Se 0.85799 0.32851 0.98475 1.00000
  Se5 Se 0.40163 0.16395 0.23351 1.00000
  Se6 Se 0.36827 0.16193 0.76422 1.00000
  Se7 Se 0.86872 0.80904 0.26696 1.00000
  Se8 Se 0.86963 0.84229 0.73524 1.00000
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