Navigation

HEAS Data Platform · Materials Science Database

RbHg3Br7

Alexandria ALEX

Alex-ID: agm005961836 · Space group: C2/m (#12)

Basic Information

Formula
RbHg3Br7
Alex-ID
agm005961836
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
426.11
ų
Cell a
7.8758
Å
Cell b
6.9666
Å
Cell c
7.8758
Å
α angle
94.02
°
β angle
97.40
°
γ angle
94.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbHg3Br7
Rb
1.00 · 9.1%
Hg
3.00 · 27.3%
Br
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0238
eV/atom
Formation energy
-0.6540
eV/atom
Corrected total energy
-20.9540
eV
Raw total energy
-20.9540
eV

Electronic Structure

Indirect band gap
2.0048
eV
Direct band gap
2.1933
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_206_spg12

Decomposition

Rb2Hg3Br8 HgBr2

Computed at

2023-08-11 14:36:06.332771

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: agm005961836).

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 agm005961836
data_agm005961836
_cell_length_a     7.87583
_cell_length_b     6.96658
_cell_length_c     7.87583
_cell_angle_alpha  94.01640
_cell_angle_beta   97.39849
_cell_angle_gamma  94.01642
_cell_volume       426.10994
_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
  Rb1 Rb 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.24775 0.00000 0.75225 1.00000
  Hg2 Hg 0.00000 0.50000 0.00000 1.00000
  Hg3 Hg 0.75225 1.00000 0.24775 1.00000
  Br1 Br 0.83727 0.73683 0.83727 1.00000
  Br2 Br 0.91576 0.73133 0.36008 1.00000
  Br3 Br 0.63992 0.26867 0.08424 1.00000
  Br4 Br 0.36008 0.73133 0.91576 1.00000
  Br5 Br 0.50000 0.00000 0.50000 1.00000
  Br6 Br 0.08424 0.26867 0.63992 1.00000
  Br7 Br 0.16273 0.26317 0.16273 1.00000
Get direct link