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Hg(AuSe)2

Alexandria ALEX

Alex-ID: agm003282915 · Space group: C2/m (#12)

Basic Information

Formula
Hg(AuSe)2
Alex-ID
agm003282915
Elements
3
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.84
ų
Cell a
5.4900
Å
Cell b
5.1562
Å
Cell c
5.1562
Å
α angle
91.24
°
β angle
88.62
°
γ angle
91.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg(AuSe)2
Au
2.00 · 40.0%
Hg
1.00 · 20.0%
Se
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1156
eV/atom
Corrected total energy
-14.4748
eV
Raw total energy
-14.4748
eV

Electronic Structure

Indirect band gap
1.5140
eV
Direct band gap
1.7180
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1229_spg8

Decomposition

Hg(AuSe)2

Computed at

2022-01-13 19:06:28

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: agm003282915).

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 agm003282915
data_agm003282915
_cell_length_a     5.49001
_cell_length_b     5.15618
_cell_length_c     5.15618
_cell_angle_alpha  91.24467
_cell_angle_beta   88.61895
_cell_angle_gamma  91.38105
_cell_volume       145.84098
_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
  Au1 Au 0.50000 0.00000 0.50000 1.00000
  Au2 Au 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.21064 0.31010 0.68990 1.00000
  Se2 Se 0.78936 0.68990 0.31010 1.00000
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