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Re(AgBr2)6

Alexandria ALEX

Alex-ID: agm006125285 · Space group: R-3 (#148)

Basic Information

Formula
Re(AgBr2)6
Alex-ID
agm006125285
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
626.81
ų
Cell a
8.6081
Å
Cell b
8.6081
Å
Cell c
8.6081
Å
α angle
83.62
°
β angle
83.62
°
γ angle
83.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re(AgBr2)6
Re
1.00 · 5.3%
Ag
6.00 · 31.6%
Br
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-0.2817
eV/atom
Corrected total energy
-54.9818
eV
Raw total energy
-54.9818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7067
Total magnetisation
1.0432
μB

Additional Information

Prototype ID

AB6C12_81_spg148

Decomposition

AgBr ReBr6

Computed at

2023-08-25 14:29:08.241441

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: agm006125285).

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 agm006125285
data_agm006125285
_cell_length_a     8.60806
_cell_length_b     8.60806
_cell_length_c     8.60806
_cell_angle_alpha  83.61865
_cell_angle_beta   83.61867
_cell_angle_gamma  83.61866
_cell_volume       626.80749
_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
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.11840 0.31013 0.59996 1.00000
  Ag2 Ag 0.68987 0.40004 0.88160 1.00000
  Ag3 Ag 0.40004 0.88160 0.68987 1.00000
  Ag4 Ag 0.88160 0.68987 0.40004 1.00000
  Ag5 Ag 0.31013 0.59996 0.11840 1.00000
  Ag6 Ag 0.59996 0.11840 0.31013 1.00000
  Br1 Br 0.40987 0.18234 0.58972 1.00000
  Br2 Br 0.18234 0.58972 0.40987 1.00000
  Br3 Br 0.58972 0.40987 0.18234 1.00000
  Br4 Br 0.59013 0.81766 0.41028 1.00000
  Br5 Br 0.81766 0.41028 0.59013 1.00000
  Br6 Br 0.41028 0.59013 0.81766 1.00000
  Br7 Br 0.05375 0.97060 0.71295 1.00000
  Br8 Br 0.28705 0.94625 0.02940 1.00000
  Br9 Br 0.02940 0.28705 0.94625 1.00000
  Br10 Br 0.94625 0.02940 0.28705 1.00000
  Br11 Br 0.71295 0.05375 0.97060 1.00000
  Br12 Br 0.97060 0.71295 0.05375 1.00000
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