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Rb2HgBr

Alexandria ALEX

Alex-ID: agm005754252 · Space group: Cmcm (#63)

Basic Information

Formula
Rb2HgBr
Alex-ID
agm005754252
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
367.64
ų
Cell a
5.1259
Å
Cell b
4.9815
Å
Cell c
14.6115
Å
α angle
99.81
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2HgBr
Rb
4.00 · 50.0%
Hg
2.00 · 25.0%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
-0.9449
eV/atom
Corrected total energy
-15.4975
eV
Raw total energy
-15.4975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
3.0283
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_434_spg63

Decomposition

RbHg RbBr

Computed at

2023-07-11 19:49:15.600884

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: agm005754252).

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 agm005754252
data_agm005754252
_cell_length_a     5.12594
_cell_length_b     4.98148
_cell_length_c     14.61146
_cell_angle_alpha  99.81484
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       367.63910
_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 0.75000 0.68863 0.37725 1.00000
  Rb2 Rb 0.25000 0.31137 0.62275 1.00000
  Rb3 Rb 0.75000 0.92983 0.85967 1.00000
  Rb4 Rb 0.25000 0.07017 0.14033 1.00000
  Hg1 Hg 0.25000 0.47152 0.94304 1.00000
  Hg2 Hg 0.75000 0.52848 0.05696 1.00000
  Br1 Br 0.25000 0.19096 0.38191 1.00000
  Br2 Br 0.75000 0.80904 0.61809 1.00000
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