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Hg(RuBr)2

Alexandria ALEX

Alex-ID: agm002912866 · Space group: I4/mmm (#139)

Basic Information

Formula
Hg(RuBr)2
Alex-ID
agm002912866
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
132.74
ų
Cell a
4.0364
Å
Cell b
4.0364
Å
Cell c
8.6329
Å
α angle
76.48
°
β angle
76.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg(RuBr)2
Ru
2.00 · 40.0%
Hg
1.00 · 20.0%
Br
2.00 · 40.0%

Energy & Stability

Energy above hull
0.8262
eV/atom
Formation energy
0.5696
eV/atom
Corrected total energy
-19.4106
eV
Raw total energy
-19.4106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
6.4007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_12_spg139

Decomposition

HgBr2 Ru

Computed at

2016-12-07 16:01:58

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: agm002912866).

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 agm002912866
data_agm002912866
_cell_length_a     4.03636
_cell_length_b     4.03636
_cell_length_c     8.63293
_cell_angle_alpha  76.48047
_cell_angle_beta   76.48047
_cell_angle_gamma  90.00000
_cell_volume       132.74002
_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
  Ru1 Ru 0.75000 0.25000 0.50000 1.00000
  Ru2 Ru 0.25000 0.75000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.33965 0.33965 0.32069 1.00000
  Br2 Br 0.66035 0.66035 0.67931 1.00000
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