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ReHgBr5

Alexandria ALEX

Alex-ID: agm005807176 · Space group: C2/c (#15)

Basic Information

Formula
ReHgBr5
Alex-ID
agm005807176
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
551.22
ų
Cell a
10.3819
Å
Cell b
10.3856
Å
Cell c
10.8802
Å
α angle
82.11
°
β angle
28.54
°
γ angle
86.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReHgBr5
Re
2.00 · 14.3%
Hg
2.00 · 14.3%
Br
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1152
eV/atom
Formation energy
-0.2013
eV/atom
Corrected total energy
-45.1652
eV
Raw total energy
-45.1652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
3.4751
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_814_spg15

Decomposition

ReHgBr6 HgBr2 Re

Computed at

2023-07-18 01:03:04.395076

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: agm005807176).

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 agm005807176
data_agm005807176
_cell_length_a     10.38189
_cell_length_b     10.38558
_cell_length_c     10.88024
_cell_angle_alpha  82.10647
_cell_angle_beta   28.53781
_cell_angle_gamma  86.29919
_cell_volume       551.22376
_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
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.50000 0.00000 0.50000 1.00000
  Hg1 Hg 0.36458 0.61456 0.25000 1.00000
  Hg2 Hg 0.63542 0.38544 0.75000 1.00000
  Br1 Br 0.72890 0.78644 0.33628 1.00000
  Br2 Br 0.99075 0.25288 0.52758 1.00000
  Br3 Br 0.37736 0.93487 0.83628 1.00000
  Br4 Br 0.89733 0.14729 0.25000 1.00000
  Br5 Br 0.28057 0.51845 0.97242 1.00000
  Br6 Br 0.71943 0.48155 0.02758 1.00000
  Br7 Br 0.10267 0.85271 0.75000 1.00000
  Br8 Br 0.62264 0.06513 0.16372 1.00000
  Br9 Br 0.00925 0.74712 0.47242 1.00000
  Br10 Br 0.27110 0.21356 0.66372 1.00000
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