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Hg5Br11N

Alexandria ALEX

Alex-ID: agm005289245 · Space group: C2/m (#12)

Basic Information

Formula
Hg5Br11N
Alex-ID
agm005289245
Elements
3
Sites
17
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
659.76
ų
Cell a
10.2360
Å
Cell b
10.2360
Å
Cell c
7.1719
Å
α angle
72.52
°
β angle
72.52
°
γ angle
98.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg5Br11N
Hg
5.00 · 29.4%
Br
11.00 · 64.7%
N
1.00 · 5.9%

Energy & Stability

Energy above hull
0.3713
eV/atom
Formation energy
-0.0248
eV/atom
Corrected total energy
-28.5806
eV
Raw total energy
-28.5806
eV

Electronic Structure

Indirect band gap
0.0138
eV
Direct band gap
0.0251
eV
DOS at Fermi level
5.3996
Total magnetisation
4.1166
μB

Additional Information

Prototype ID

AB5C11_4_spg12

Decomposition

HgBr2 Hg(BrN)2 Br

Computed at

2023-05-07 14:01:16.893795

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: agm005289245).

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 agm005289245
data_agm005289245
_cell_length_a     10.23600
_cell_length_b     10.23600
_cell_length_c     7.17186
_cell_angle_alpha  72.51594
_cell_angle_beta   72.51594
_cell_angle_gamma  98.50582
_cell_volume       659.76434
_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 0.44930 0.12175 0.70707 1.00000
  Hg2 Hg 0.12175 0.44930 0.70707 1.00000
  Hg3 Hg 0.55070 0.87825 0.29293 1.00000
  Hg4 Hg 0.87825 0.55070 0.29293 1.00000
  Hg5 Hg 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.30571 0.03572 0.08551 1.00000
  Br2 Br 0.03572 0.30571 0.08551 1.00000
  Br3 Br 0.69429 0.96428 0.91449 1.00000
  Br4 Br 0.96428 0.69429 0.91449 1.00000
  Br5 Br 0.60125 0.21253 0.33107 1.00000
  Br6 Br 0.21253 0.60125 0.33107 1.00000
  Br7 Br 0.39875 0.78747 0.66893 1.00000
  Br8 Br 0.78747 0.39875 0.66893 1.00000
  Br9 Br 0.14248 0.14248 0.62217 1.00000
  Br10 Br 0.85752 0.85752 0.37783 1.00000
  Br11 Br 0.50000 0.50000 0.50000 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
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