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Rb6AgI2

Alexandria ALEX

Alex-ID: agm097378477 · Space group: C2 (#5)

Basic Information

Formula
Rb6AgI2
Alex-ID
agm097378477
Elements
3
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
610.99
ų
Cell a
7.0868
Å
Cell b
7.0869
Å
Cell c
12.4884
Å
α angle
98.80
°
β angle
81.11
°
γ angle
95.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb6AgI2
Rb
6.00 · 66.7%
Ag
1.00 · 11.1%
I
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1189
eV/atom
Formation energy
-0.5474
eV/atom
Corrected total energy
-16.6832
eV
Raw total energy
-16.6832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
4.3370
Total magnetisation
0.0327
μB

Additional Information

Prototype ID

AB2C6_6259_spg10

Decomposition

Rb Ag RbI

Computed at

2025-04-07 06:39:29

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: agm097378477).

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 agm097378477
data_agm097378477
_cell_length_a     7.08680
_cell_length_b     7.08686
_cell_length_c     12.48836
_cell_angle_alpha  98.80485
_cell_angle_beta   81.10672
_cell_angle_gamma  95.10675
_cell_volume       610.98882
_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 0.56702 0.67774 0.01842 1.00000
  Rb2 Rb 0.67794 0.56724 0.48174 1.00000
  Rb3 Rb 0.95602 0.27247 0.14343 1.00000
  Rb4 Rb 0.12776 0.64756 0.77087 1.00000
  Rb5 Rb 0.27305 0.95581 0.35656 1.00000
  Rb6 Rb 0.64790 0.12799 0.72889 1.00000
  Ag1 Ag 0.41926 0.42045 0.25054 1.00000
  I1 I 0.06175 0.76872 0.08145 1.00000
  I2 I 0.76929 0.06202 0.41809 1.00000
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