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RbHgBr

Alexandria ALEX

Alex-ID: agm005693398 · Space group: Cmme (#67)

Basic Information

Formula
RbHgBr
Alex-ID
agm005693398
Elements
3
Sites
6
Space group
Cmme (#67)
Crystal system
orthorhombic
Volume
257.54
ų
Cell a
4.8785
Å
Cell b
4.8785
Å
Cell c
10.8219
Å
α angle
90.45
°
β angle
90.45
°
γ angle
90.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbHgBr
Rb
2.00 · 33.3%
Hg
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0865
eV/atom
Formation energy
-1.0794
eV/atom
Corrected total energy
-12.4795
eV
Raw total energy
-12.4795
eV

Electronic Structure

Indirect band gap
0.7324
eV
Direct band gap
1.2174
eV
DOS at Fermi level
-0.0207
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_558_spg67

Decomposition

Hg RbBr

Computed at

2023-06-17 01:10:50.445353

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: agm005693398).

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 agm005693398
data_agm005693398
_cell_length_a     4.87852
_cell_length_b     4.87852
_cell_length_c     10.82185
_cell_angle_alpha  90.45255
_cell_angle_beta   90.45256
_cell_angle_gamma  90.08904
_cell_volume       257.54367
_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 0.75249 0.75249 0.65779 1.00000
  Rb2 Rb 0.24751 0.24751 0.34221 1.00000
  Hg1 Hg 0.00000 0.50000 0.00000 1.00000
  Hg2 Hg 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.74750 0.74750 0.33748 1.00000
  Br2 Br 0.25250 0.25250 0.66252 1.00000
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