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HgSeO5

Alexandria ALEX

Alex-ID: agm003758317 · Space group: C2/c (#15)

Basic Information

Formula
HgSeO5
Alex-ID
agm003758317
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
187.22
ų
Cell a
5.3710
Å
Cell b
5.3710
Å
Cell c
7.5089
Å
α angle
72.06
°
β angle
72.06
°
γ angle
68.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgSeO5
Hg
2.00 · 14.3%
Se
2.00 · 14.3%
O
10.00 · 71.4%

Energy & Stability

Energy above hull
0.4417
eV/atom
Formation energy
-0.4390
eV/atom
Corrected total energy
-63.4318
eV
Raw total energy
-56.4089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0397
eV
DOS at Fermi level
8.7287
Total magnetisation
4.0965
μB

Additional Information

Prototype ID

ABC5_429_spg15

Decomposition

HgSeO4 HgO5 SeO2

Computed at

2022-04-19 19:20:09.246061

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: agm003758317).

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 agm003758317
data_agm003758317
_cell_length_a     5.37101
_cell_length_b     5.37101
_cell_length_c     7.50893
_cell_angle_alpha  72.06124
_cell_angle_beta   72.06124
_cell_angle_gamma  68.67779
_cell_volume       187.22471
_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 0.52210 0.47790 0.25000 1.00000
  Hg2 Hg 0.47790 0.52210 0.75000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.00000 0.00000 0.50000 1.00000
  O1 O 0.89635 0.70493 0.10656 1.00000
  O2 O 0.20662 0.65241 0.49523 1.00000
  O3 O 0.70493 0.89635 0.60656 1.00000
  O4 O 0.91310 0.08690 0.25000 1.00000
  O5 O 0.34759 0.79338 0.00477 1.00000
  O6 O 0.65241 0.20662 0.99523 1.00000
  O7 O 0.08690 0.91310 0.75000 1.00000
  O8 O 0.29507 0.10365 0.39344 1.00000
  O9 O 0.79338 0.34759 0.50477 1.00000
  O10 O 0.10365 0.29507 0.89344 1.00000
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