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HgB2SeO8

Alexandria ALEX

Alex-ID: agm004884530 · Space group: C2/m (#12)

Basic Information

Formula
HgB2SeO8
Alex-ID
agm004884530
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
137.69
ų
Cell a
4.5268
Å
Cell b
4.5268
Å
Cell c
7.4282
Å
α angle
96.36
°
β angle
96.36
°
γ angle
65.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgB2SeO8
Hg
1.00 · 8.3%
B
2.00 · 16.7%
Se
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2932
eV/atom
Formation energy
-1.3888
eV/atom
Corrected total energy
-73.5372
eV
Raw total energy
-67.9189
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
3.9465
Total magnetisation
0.9546
μB

Additional Information

Prototype ID

ABC2D8_47_spg12

Decomposition

HgSeO4 B2Se3O10 HgO5 B2O3

Computed at

2022-08-10 07:16:38.666705

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: agm004884530).

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 agm004884530
data_agm004884530
_cell_length_a     4.52675
_cell_length_b     4.52675
_cell_length_c     7.42824
_cell_angle_alpha  96.36050
_cell_angle_beta   96.36050
_cell_angle_gamma  65.85672
_cell_volume       137.68550
_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 0.00000 0.00000 0.50000 1.00000
  B1 B 0.66689 0.66689 0.18878 1.00000
  B2 B 0.33311 0.33311 0.81122 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  O1 O 0.69806 0.20858 0.82068 1.00000
  O2 O 0.76827 0.76827 0.03503 1.00000
  O3 O 0.74255 0.74255 0.37635 1.00000
  O4 O 0.25745 0.25745 0.62365 1.00000
  O5 O 0.23173 0.23173 0.96497 1.00000
  O6 O 0.20858 0.69806 0.82068 1.00000
  O7 O 0.79142 0.30194 0.17932 1.00000
  O8 O 0.30194 0.79142 0.17932 1.00000
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