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Zn4HgSe5

Alexandria ALEX

Alex-ID: agm014539348 · Space group: R3m (#160)

Basic Information

Formula
Zn4HgSe5
Alex-ID
agm014539348
Elements
3
Sites
10
Space group
R3m (#160)
Crystal system
trigonal
Volume
249.49
ų
Cell a
17.1137
Å
Cell b
17.1137
Å
Cell c
17.1137
Å
α angle
13.84
°
β angle
13.84
°
γ angle
13.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn4HgSe5
Zn
4.00 · 40.0%
Hg
1.00 · 10.0%
Se
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0240
eV/atom
Formation energy
-0.5778
eV/atom
Corrected total energy
-28.7053
eV
Raw total energy
-28.7053
eV

Electronic Structure

Indirect band gap
0.2169
eV
Direct band gap
0.2169
eV
DOS at Fermi level
0.4760
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_122_spg8

Decomposition

HgSe ZnSe

Computed at

2025-02-26 06:56:18

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: agm014539348).

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 agm014539348
data_agm014539348
_cell_length_a     17.11371
_cell_length_b     17.11371
_cell_length_c     17.11371
_cell_angle_alpha  13.83710
_cell_angle_beta   13.83710
_cell_angle_gamma  13.83710
_cell_volume       249.49044
_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 0.54737 0.54737 0.54737 1.00000
  Zn2 Zn 0.14974 0.14974 0.14974 1.00000
  Zn3 Zn 0.75182 0.75182 0.75182 1.00000
  Zn4 Zn 0.35379 0.35379 0.35379 1.00000
  Hg1 Hg 0.95238 0.95238 0.95238 1.00000
  Se1 Se 0.00489 0.00489 0.00489 1.00000
  Se2 Se 0.59596 0.59596 0.59596 1.00000
  Se3 Se 0.19850 0.19850 0.19850 1.00000
  Se4 Se 0.80061 0.80061 0.80061 1.00000
  Se5 Se 0.40269 0.40269 0.40269 1.00000
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