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HgBrN2

Alexandria ALEX

Alex-ID: agm005698695 · Space group: P-1 (#2)

Basic Information

Formula
HgBrN2
Alex-ID
agm005698695
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
287.41
ų
Cell a
8.0332
Å
Cell b
4.1806
Å
Cell c
10.7370
Å
α angle
94.37
°
β angle
73.18
°
γ angle
123.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgBrN2
Hg
2.00 · 25.0%
Br
2.00 · 25.0%
N
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3190
eV/atom
Corrected total energy
-38.4295
eV
Raw total energy
-38.4295
eV

Electronic Structure

Indirect band gap
2.4107
eV
Direct band gap
2.7149
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9399_spg2

Decomposition

HgBrN2

Computed at

2023-07-14 18:11:31.132257

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: agm005698695).

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 agm005698695
data_agm005698695
_cell_length_a     8.03316
_cell_length_b     4.18058
_cell_length_c     10.73703
_cell_angle_alpha  94.36608
_cell_angle_beta   73.18169
_cell_angle_gamma  123.16492
_cell_volume       287.41177
_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 0.50000 0.50000 1.00000
  Hg2 Hg 0.50000 0.00000 0.50000 1.00000
  Br1 Br 0.40358 0.56557 0.69033 1.00000
  Br2 Br 0.59642 0.43443 0.30967 1.00000
  N1 N 0.81308 0.85510 0.87262 1.00000
  N2 N 0.18692 0.14490 0.12738 1.00000
  N3 N 0.77303 0.98415 0.96155 1.00000
  N4 N 0.22697 0.01585 0.03845 1.00000
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