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RbHgBr3

Alexandria ALEX

Alex-ID: agm017593085 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
RbHgBr3
Alex-ID
agm017593085
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
718.42
ų
Cell a
4.6992
Å
Cell b
10.0327
Å
Cell c
15.2381
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbHgBr3
Rb
4.00 · 20.0%
Hg
4.00 · 20.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-0.9637
eV/atom
Corrected total energy
-44.6625
eV
Raw total energy
-44.6625
eV

Electronic Structure

Indirect band gap
1.9557
eV
Direct band gap
2.0573
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_178_spg62

Decomposition

Rb2Hg3Br8 Rb2HgBr4

Computed at

2024-11-05 08:21:53.930809

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: agm017593085).

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 agm017593085
data_agm017593085
_cell_length_a     4.69923
_cell_length_b     10.03273
_cell_length_c     15.23812
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       718.41866
_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 0.25000 0.44947 0.32770 1.00000
  Rb2 Rb 0.75000 0.55053 0.67230 1.00000
  Rb3 Rb 0.75000 0.05053 0.82770 1.00000
  Rb4 Rb 0.25000 0.94947 0.17230 1.00000
  Hg1 Hg 0.25000 0.17985 0.54091 1.00000
  Hg2 Hg 0.75000 0.82015 0.45909 1.00000
  Hg3 Hg 0.75000 0.32015 0.04091 1.00000
  Hg4 Hg 0.25000 0.67985 0.95909 1.00000
  Br1 Br 0.75000 0.73744 0.29830 1.00000
  Br2 Br 0.25000 0.15812 0.98601 1.00000
  Br3 Br 0.25000 0.54235 0.10248 1.00000
  Br4 Br 0.25000 0.04235 0.39752 1.00000
  Br5 Br 0.25000 0.65812 0.51399 1.00000
  Br6 Br 0.75000 0.95765 0.60248 1.00000
  Br7 Br 0.25000 0.76256 0.79830 1.00000
  Br8 Br 0.75000 0.45765 0.89752 1.00000
  Br9 Br 0.75000 0.84188 0.01399 1.00000
  Br10 Br 0.75000 0.23744 0.20170 1.00000
  Br11 Br 0.75000 0.34188 0.48601 1.00000
  Br12 Br 0.25000 0.26256 0.70170 1.00000
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