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Hg4SeO4

Alexandria ALEX

Alex-ID: agm003596331 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Hg4SeO4
Alex-ID
agm003596331
Elements
3
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
220.29
ų
Cell a
7.1894
Å
Cell b
6.6002
Å
Cell c
6.6002
Å
α angle
72.75
°
β angle
57.00
°
γ angle
57.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg4SeO4
Hg
4.00 · 44.4%
Se
1.00 · 11.1%
O
4.00 · 44.4%

Energy & Stability

Energy above hull
0.3803
eV/atom
Formation energy
-0.3594
eV/atom
Corrected total energy
-28.0016
eV
Raw total energy
-25.1925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3288
eV
DOS at Fermi level
3.0487
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_238_spg139

Decomposition

Hg2SeO3 Hg HgO

Computed at

2022-04-05 04:46:55.919322

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: agm003596331).

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 agm003596331
data_agm003596331
_cell_length_a     7.18940
_cell_length_b     6.60024
_cell_length_c     6.60024
_cell_angle_alpha  72.74508
_cell_angle_beta   57.00050
_cell_angle_gamma  57.00050
_cell_volume       220.29250
_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 0.68786 0.62884 0.99544 1.00000
  Hg2 Hg 0.31214 0.37116 0.00456 1.00000
  Hg3 Hg 0.68330 0.00456 0.62884 1.00000
  Hg4 Hg 0.31670 0.99544 0.37116 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  O1 O 0.77532 0.22508 0.22427 1.00000
  O2 O 0.22468 0.77492 0.77573 1.00000
  O3 O 0.99960 0.77573 0.22508 1.00000
  O4 O 0.00040 0.22427 0.77492 1.00000
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