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Rb(HgBr2)2

Alexandria ALEX

Alex-ID: agm003443301 · Space group: P1 (#1)

Basic Information

Formula
Rb(HgBr2)2
Alex-ID
agm003443301
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
577.05
ų
Cell a
10.1711
Å
Cell b
9.8238
Å
Cell c
8.5152
Å
α angle
107.07
°
β angle
108.15
°
γ angle
120.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(HgBr2)2
Rb
2.00 · 14.3%
Hg
4.00 · 28.6%
Br
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0463
eV/atom
Formation energy
-0.7576
eV/atom
Corrected total energy
-27.3685
eV
Raw total energy
-27.3685
eV

Electronic Structure

Indirect band gap
1.7504
eV
Direct band gap
1.8534
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1043_spg1

Decomposition

Rb2Hg3Br8 Rb2HgBr4 HgBr

Computed at

2022-02-16 07:43:14.658444

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: agm003443301).

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 agm003443301
data_agm003443301
_cell_length_a     10.17108
_cell_length_b     9.82379
_cell_length_c     8.51517
_cell_angle_alpha  107.07035
_cell_angle_beta   108.15252
_cell_angle_gamma  120.85142
_cell_volume       577.05307
_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 0.11536 0.57064 0.31716 1.00000
  Rb2 Rb 0.95900 0.90453 0.93086 1.00000
  Hg1 Hg 0.45527 0.27176 0.68440 1.00000
  Hg2 Hg 0.83779 0.13324 0.52563 1.00000
  Hg3 Hg 0.66591 0.45955 0.39344 1.00000
  Hg4 Hg 0.37036 0.61201 0.90718 1.00000
  Br1 Br 0.80543 0.09860 0.20764 1.00000
  Br2 Br 0.47803 0.67713 0.25460 1.00000
  Br3 Br 0.08985 0.59910 0.73655 1.00000
  Br4 Br 0.79518 0.14334 0.80336 1.00000
  Br5 Br 0.31040 0.00302 0.34065 1.00000
  Br6 Br 0.16212 0.16071 0.72902 1.00000
  Br7 Br 0.45017 0.57017 0.64112 1.00000
  Br8 Br 0.75512 0.54620 0.02838 1.00000
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