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Hg4H3Se4

Alexandria ALEX

Alex-ID: agm005706089 · Space group: Cm (#8)

Basic Information

Formula
Hg4H3Se4
Alex-ID
agm005706089
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
306.60
ų
Cell a
5.4569
Å
Cell b
6.2098
Å
Cell c
10.0755
Å
α angle
88.69
°
β angle
90.00
°
γ angle
116.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg4H3Se4
Hg
4.00 · 36.4%
H
3.00 · 27.3%
Se
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1409
eV/atom
Formation energy
-0.0044
eV/atom
Corrected total energy
-25.1733
eV
Raw total energy
-25.1733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9832
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_196_spg8

Decomposition

HgH4 H3Se HgSe

Computed at

2023-07-02 00:27:41.626804

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: agm005706089).

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 agm005706089
data_agm005706089
_cell_length_a     5.45685
_cell_length_b     6.20983
_cell_length_c     10.07552
_cell_angle_alpha  88.68924
_cell_angle_beta   90.00001
_cell_angle_gamma  116.06240
_cell_volume       306.60379
_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 0.71504 0.43007 0.70434 1.00000
  Hg2 Hg 0.61821 0.23641 0.24335 1.00000
  Hg3 Hg 0.99579 0.99158 0.46910 1.00000
  Hg4 Hg 0.00888 0.01776 0.97232 1.00000
  H1 H 0.30805 0.61612 0.32306 1.00000
  H2 H 0.31569 0.63139 0.81454 1.00000
  H3 H 0.38496 0.76990 0.07908 1.00000
  Se1 Se 0.50290 0.00580 0.47140 1.00000
  Se2 Se 0.50723 0.01447 0.99652 1.00000
  Se3 Se 0.21486 0.42971 0.72014 1.00000
  Se4 Se 0.22688 0.45376 0.20616 1.00000
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