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HgCBr3N

Alexandria ALEX

Alex-ID: agm005260132 · Space group: Cmcm (#63)

Basic Information

Formula
HgCBr3N
Alex-ID
agm005260132
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
418.27
ų
Cell a
10.6794
Å
Cell b
10.6794
Å
Cell c
7.2912
Å
α angle
90.00
°
β angle
90.00
°
γ angle
149.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgCBr3N
Hg
2.00 · 16.7%
C
2.00 · 16.7%
Br
6.00 · 50.0%
N
2.00 · 16.7%

Energy & Stability

Energy above hull
0.7436
eV/atom
Formation energy
0.4769
eV/atom
Corrected total energy
-39.3886
eV
Raw total energy
-39.3886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3997
eV
DOS at Fermi level
1.0694
Total magnetisation
1.6548
μB

Additional Information

Prototype ID

ABCD3_820_spg63

Decomposition

HgBr2 Hg(BrN)2 Br C

Computed at

2023-04-21 15:01:26.094653

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: agm005260132).

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 agm005260132
data_agm005260132
_cell_length_a     10.67942
_cell_length_b     10.67942
_cell_length_c     7.29118
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  149.80177
_cell_volume       418.26903
_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 0.57558 0.42442 0.25000 1.00000
  Hg2 Hg 0.42442 0.57558 0.75000 1.00000
  C1 C 0.90174 0.09826 0.25000 1.00000
  C2 C 0.09826 0.90174 0.75000 1.00000
  Br1 Br 0.45539 0.54461 0.25000 1.00000
  Br2 Br 0.54461 0.45539 0.75000 1.00000
  Br3 Br 0.94150 0.57198 0.25000 1.00000
  Br4 Br 0.57198 0.94150 0.75000 1.00000
  Br5 Br 0.05850 0.42802 0.75000 1.00000
  Br6 Br 0.42802 0.05850 0.25000 1.00000
  N1 N 0.84455 0.15545 0.25000 1.00000
  N2 N 0.15545 0.84455 0.75000 1.00000
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