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HgH6Br3NO

Alexandria ALEX

Alex-ID: agm007377580 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
HgH6Br3NO
Alex-ID
agm007377580
Elements
5
Sites
24
Space group
Cc (#9)
Crystal system
monoclinic
Volume
469.94
ų
Cell a
7.4433
Å
Cell b
7.4433
Å
Cell c
8.5089
Å
α angle
88.57
°
β angle
88.57
°
γ angle
85.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgH6Br3NO
Hg
2.00 · 8.3%
H
12.00 · 50.0%
Br
6.00 · 25.0%
N
2.00 · 8.3%
O
2.00 · 8.3%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-0.8015
eV/atom
Corrected total energy
-94.6930
eV
Raw total energy
-93.2884
eV

Electronic Structure

Indirect band gap
2.1009
eV
Direct band gap
2.1009
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABCD3E6_11_spg9

Decomposition

HgBr2 H4BrN H2O

Computed at

2024-04-22 09:46:53.570504

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: agm007377580).

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 agm007377580
data_agm007377580
_cell_length_a     7.44330
_cell_length_b     7.44330
_cell_length_c     8.50893
_cell_angle_alpha  88.56953
_cell_angle_beta   88.56953
_cell_angle_gamma  85.91123
_cell_volume       469.94434
_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 0.59184 0.50418 0.18235 1.00000
  Hg2 Hg 0.50418 0.59184 0.68235 1.00000
  H1 H 0.04937 0.84808 0.31114 1.00000
  H2 H 0.84808 0.04937 0.81114 1.00000
  H3 H 0.05585 0.84830 0.11181 1.00000
  H4 H 0.84830 0.05585 0.61181 1.00000
  H5 H 0.05389 0.64704 0.21490 1.00000
  H6 H 0.64704 0.05389 0.71490 1.00000
  H7 H 0.23796 0.77154 0.21325 1.00000
  H8 H 0.77154 0.23796 0.71325 1.00000
  H9 H 0.13272 0.02282 0.50825 1.00000
  H10 H 0.02282 0.13272 0.00825 1.00000
  H11 H 0.00558 0.14121 0.39264 1.00000
  H12 H 0.14121 0.00558 0.89264 1.00000
  Br1 Br 0.38660 0.39802 0.44280 1.00000
  Br2 Br 0.39802 0.38660 0.94280 1.00000
  Br3 Br 0.92734 0.35879 0.19333 1.00000
  Br4 Br 0.35879 0.92734 0.69333 1.00000
  Br5 Br 0.55151 0.85506 0.18954 1.00000
  Br6 Br 0.85506 0.55151 0.68954 1.00000
  N1 N 0.09806 0.77606 0.21315 1.00000
  N2 N 0.77606 0.09806 0.71315 1.00000
  O1 O 0.01590 0.02726 0.45513 1.00000
  O2 O 0.02726 0.01590 0.95513 1.00000
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