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Rb2AgHgBr5

Alexandria ALEX

Alex-ID: agm018826422 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Rb2AgHgBr5
Alex-ID
agm018826422
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
643.01
ų
Cell a
10.3111
Å
Cell b
10.3111
Å
Cell c
14.1352
Å
α angle
90.00
°
β angle
90.00
°
γ angle
154.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2AgHgBr5
Rb
4.00 · 22.2%
Ag
2.00 · 11.1%
Hg
2.00 · 11.1%
Br
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
-0.9962
eV/atom
Corrected total energy
-44.9551
eV
Raw total energy
-44.9551
eV

Electronic Structure

Indirect band gap
1.4339
eV
Direct band gap
1.4343
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_78_spg36

Decomposition

Rb2HgBr4 AgBr

Computed at

2025-03-25 05:07:24

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: agm018826422).

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 agm018826422
data_agm018826422
_cell_length_a     10.31106
_cell_length_b     10.31106
_cell_length_c     14.13518
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  154.66750
_cell_volume       643.01320
_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 0.13056 0.86944 0.81076 1.00000
  Rb2 Rb 0.88294 0.11706 0.70093 1.00000
  Rb3 Rb 0.86944 0.13056 0.31076 1.00000
  Rb4 Rb 0.11706 0.88294 0.20093 1.00000
  Ag1 Ag 0.43989 0.56011 0.93329 1.00000
  Ag2 Ag 0.56011 0.43989 0.43329 1.00000
  Hg1 Hg 0.21435 0.78565 0.52293 1.00000
  Hg2 Hg 0.78565 0.21435 0.02293 1.00000
  Br1 Br 0.65231 0.34769 0.00786 1.00000
  Br2 Br 0.30131 0.69869 0.87939 1.00000
  Br3 Br 0.50359 0.49641 0.77240 1.00000
  Br4 Br 0.71442 0.28558 0.65888 1.00000
  Br5 Br 0.07642 0.92358 0.53749 1.00000
  Br6 Br 0.34769 0.65231 0.50786 1.00000
  Br7 Br 0.69869 0.30131 0.37939 1.00000
  Br8 Br 0.49641 0.50359 0.27240 1.00000
  Br9 Br 0.28558 0.71442 0.15888 1.00000
  Br10 Br 0.92358 0.07642 0.03749 1.00000
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