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Al2Zn3Cu2HgSe8

Alexandria ALEX

Alex-ID: agm010735544 · Space group: P1 (#1)

Basic Information

Formula
Al2Zn3Cu2HgSe8
Alex-ID
agm010735544
Elements
5
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
379.71
ų
Cell a
6.6760
Å
Cell b
7.0135
Å
Cell c
8.1095
Å
α angle
90.12
°
β angle
90.06
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Zn3Cu2HgSe8
Al
2.00 · 12.5%
Zn
3.00 · 18.8%
Cu
2.00 · 12.5%
Hg
1.00 · 6.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-0.5828
eV/atom
Corrected total energy
-57.2555
eV
Raw total energy
-57.2555
eV

Electronic Structure

Indirect band gap
0.5925
eV
Direct band gap
0.5925
eV
DOS at Fermi level
-0.1448
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3E8_17_spg1

Decomposition

AlZn2CuSe4 AlCuSe2 HgSe

Computed at

2024-04-21 06:36:42.135447

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: agm010735544).

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 agm010735544
data_agm010735544
_cell_length_a     6.67604
_cell_length_b     7.01353
_cell_length_c     8.10954
_cell_angle_alpha  90.11512
_cell_angle_beta   90.06144
_cell_angle_gamma  90.05698
_cell_volume       379.70810
_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
  Al1 Al 0.50210 0.66916 0.49642 1.00000
  Al2 Al 0.99971 0.32922 0.00424 1.00000
  Zn1 Zn 0.00321 0.83208 0.24917 1.00000
  Zn2 Zn 0.50355 0.17432 0.74782 1.00000
  Zn3 Zn 0.50186 0.16743 0.25089 1.00000
  Cu1 Cu 0.00625 0.33892 0.49060 1.00000
  Cu2 Cu 0.50008 0.65372 0.00912 1.00000
  Hg1 Hg 0.00963 0.83607 0.75232 1.00000
  Se1 Se 0.86441 0.65671 0.48523 1.00000
  Se2 Se 0.36542 0.32972 0.00093 1.00000
  Se3 Se 0.37198 0.34316 0.49810 1.00000
  Se4 Se 0.86549 0.64820 0.01533 1.00000
  Se5 Se 0.41184 0.82769 0.75289 1.00000
  Se6 Se 0.37711 0.82997 0.25112 1.00000
  Se7 Se 0.87682 0.19787 0.74688 1.00000
  Se8 Se 0.87813 0.16573 0.24893 1.00000
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