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Hg(AsSe2)4

Alexandria ALEX

Alex-ID: agm097953449 · Space group: P1 (#1)

Basic Information

Formula
Hg(AsSe2)4
Alex-ID
agm097953449
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
459.42
ų
Cell a
5.7373
Å
Cell b
8.3271
Å
Cell c
10.8281
Å
α angle
114.45
°
β angle
102.08
°
γ angle
81.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg(AsSe2)4
Hg
1.00 · 7.7%
As
4.00 · 30.8%
Se
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0982
eV/atom
Formation energy
-0.0256
eV/atom
Corrected total energy
-47.2168
eV
Raw total energy
-47.2168
eV

Electronic Structure

Indirect band gap
0.9364
eV
Direct band gap
0.9496
eV
DOS at Fermi level
-0.0473
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1186_spg1

Decomposition

As2Se3 Se HgSe

Computed at

2025-06-02 10:06:23

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: agm097953449).

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 agm097953449
data_agm097953449
_cell_length_a     5.73725
_cell_length_b     8.32707
_cell_length_c     10.82812
_cell_angle_alpha  114.44834
_cell_angle_beta   102.08494
_cell_angle_gamma  81.53351
_cell_volume       459.41972
_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
  Hg1 Hg 0.34175 0.86858 0.99166 1.00000
  As1 As 0.00525 0.03182 0.87542 1.00000
  As2 As 0.08516 0.07333 0.57801 1.00000
  As3 As 0.92325 0.53023 0.04019 1.00000
  As4 As 0.16797 0.54146 0.60072 1.00000
  Se1 Se 0.28766 0.23242 0.49034 1.00000
  Se2 Se 0.27491 0.18813 0.82291 1.00000
  Se3 Se 0.18896 0.57766 0.38743 1.00000
  Se4 Se 0.56066 0.67280 0.73402 1.00000
  Se5 Se 0.83562 0.26389 0.06509 1.00000
  Se6 Se 0.82945 0.45398 0.78474 1.00000
  Se7 Se 0.60861 0.72601 0.14721 1.00000
  Se8 Se 0.39074 0.83969 0.48227 1.00000
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