Navigation

HEAS Data Platform · Materials Science Database

Hg4Br12N

Alexandria ALEX

Alex-ID: agm099568982 · Space group: P1 (#1)

Basic Information

Formula
Hg4Br12N
Alex-ID
agm099568982
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
723.08
ų
Cell a
6.2228
Å
Cell b
9.8231
Å
Cell c
11.8783
Å
α angle
93.68
°
β angle
88.77
°
γ angle
86.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg4Br12N
Hg
4.00 · 23.5%
Br
12.00 · 70.6%
N
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1771
eV/atom
Formation energy
-0.1435
eV/atom
Corrected total energy
-31.9103
eV
Raw total energy
-31.9103
eV

Electronic Structure

Indirect band gap
0.7922
eV
Direct band gap
0.8318
eV
DOS at Fermi level
-0.3369
Total magnetisation
0.8396
μB

Additional Information

Prototype ID

AB4C12_1696_spg1

Decomposition

HgBr2 Hg(BrN)2 Br

Computed at

2025-04-22 10:58:29

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: agm099568982).

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 agm099568982
data_agm099568982
_cell_length_a     6.22281
_cell_length_b     9.82307
_cell_length_c     11.87830
_cell_angle_alpha  93.67570
_cell_angle_beta   88.77315
_cell_angle_gamma  86.59397
_cell_volume       723.08095
_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 0.94488 0.92486 0.06633 1.00000
  Hg2 Hg 0.93519 0.48828 0.13861 1.00000
  Hg3 Hg 0.89441 0.89263 0.39587 1.00000
  Hg4 Hg 0.88302 0.52396 0.49955 1.00000
  Br1 Br 0.62159 0.39085 0.87121 1.00000
  Br2 Br 0.67226 0.63458 0.03005 1.00000
  Br3 Br 0.08269 0.12026 0.48129 1.00000
  Br4 Br 0.62358 0.80533 0.53178 1.00000
  Br5 Br 0.42015 0.09588 0.82900 1.00000
  Br6 Br 0.15049 0.54837 0.64665 1.00000
  Br7 Br 0.67384 0.03525 0.20698 1.00000
  Br8 Br 0.65334 0.45005 0.34054 1.00000
  Br9 Br 0.80796 0.18139 0.64984 1.00000
  Br10 Br 0.16191 0.86891 0.88899 1.00000
  Br11 Br 0.22166 0.30445 0.15240 1.00000
  Br12 Br 0.14967 0.75716 0.24051 1.00000
  N1 N 0.60336 0.22780 0.78039 1.00000
Get direct link