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RbInAgBr6

Alexandria ALEX

Alex-ID: agm005095413 · Space group: C2 (#5)

Basic Information

Formula
RbInAgBr6
Alex-ID
agm005095413
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
340.72
ų
Cell a
7.5758
Å
Cell b
7.0345
Å
Cell c
7.6171
Å
α angle
87.35
°
β angle
85.05
°
γ angle
57.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbInAgBr6
Rb
1.00 · 11.1%
In
1.00 · 11.1%
Ag
1.00 · 11.1%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0454
eV/atom
Formation energy
-0.8115
eV/atom
Corrected total energy
-23.9297
eV
Raw total energy
-23.9296
eV

Electronic Structure

Indirect band gap
0.0715
eV
Direct band gap
0.2830
eV
DOS at Fermi level
3.3127
Total magnetisation
0.8948
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

RbInBr4 Br AgBr

Computed at

2022-08-12 04:58:22.980002

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: agm005095413).

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 agm005095413
data_agm005095413
_cell_length_a     7.57576
_cell_length_b     7.03447
_cell_length_c     7.61706
_cell_angle_alpha  87.35082
_cell_angle_beta   85.05133
_cell_angle_gamma  57.40490
_cell_volume       340.71566
_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 0.01489 0.97021 0.99984 1.00000
  In1 In 0.67730 0.64534 0.50001 1.00000
  Ag1 Ag 0.33223 0.33555 0.49984 1.00000
  Br1 Br 0.98223 0.37916 0.26818 1.00000
  Br2 Br 0.38480 0.00415 0.71412 1.00000
  Br3 Br 0.63781 0.38023 0.73241 1.00000
  Br4 Br 0.98378 0.64099 0.68330 1.00000
  Br5 Br 0.37540 0.64075 0.31650 1.00000
  Br6 Br 0.61132 0.00366 0.28570 1.00000
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