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HgMoBr6

Alexandria ALEX

Alex-ID: agm005809265 · Space group: C2/m (#12)

Basic Information

Formula
HgMoBr6
Alex-ID
agm005809265
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
282.49
ų
Cell a
7.1168
Å
Cell b
7.0193
Å
Cell c
7.0848
Å
α angle
78.96
°
β angle
67.81
°
γ angle
59.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgMoBr6
Hg
1.00 · 12.5%
Mo
1.00 · 12.5%
Br
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0526
eV/atom
Formation energy
-0.4182
eV/atom
Corrected total energy
-24.5747
eV
Raw total energy
-24.5747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0343
eV
DOS at Fermi level
5.6100
Total magnetisation
1.4584
μB

Additional Information

Prototype ID

ABC6_230_spg12

Decomposition

MoBr4 HgBr2

Computed at

2023-07-24 16:30:59.272243

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: agm005809265).

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 agm005809265
data_agm005809265
_cell_length_a     7.11685
_cell_length_b     7.01932
_cell_length_c     7.08481
_cell_angle_alpha  78.96392
_cell_angle_beta   67.81442
_cell_angle_gamma  59.53932
_cell_volume       282.48910
_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 0.00000 0.00000 1.00000
  Mo1 Mo 0.50000 0.00000 0.50000 1.00000
  Br1 Br 0.28508 0.00000 0.29404 1.00000
  Br2 Br 0.12264 0.29843 0.73363 1.00000
  Br3 Br 0.71492 1.00000 0.70596 1.00000
  Br4 Br 0.57893 0.29843 0.26637 1.00000
  Br5 Br 0.87736 0.70157 0.26637 1.00000
  Br6 Br 0.42107 0.70157 0.73363 1.00000
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