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RbIn12Ag7

Alexandria ALEX

Alex-ID: agm005802006 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
RbIn12Ag7
Alex-ID
agm005802006
Elements
3
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
495.24
ų
Cell a
8.2639
Å
Cell b
8.7628
Å
Cell c
8.7628
Å
α angle
69.40
°
β angle
71.68
°
γ angle
108.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbIn12Ag7
Rb
1.00 · 5.0%
In
12.00 · 60.0%
Ag
7.00 · 35.0%

Energy & Stability

Energy above hull
0.0627
eV/atom
Formation energy
0.0260
eV/atom
Corrected total energy
-53.6415
eV
Raw total energy
-53.6415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4071
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_22_spg148

Decomposition

In2Ag5 RbIn4 In

Computed at

2023-07-16 08:08:46.751950

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: agm005802006).

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 agm005802006
data_agm005802006
_cell_length_a     8.26389
_cell_length_b     8.76284
_cell_length_c     8.76284
_cell_angle_alpha  69.40421
_cell_angle_beta   71.67821
_cell_angle_gamma  108.32178
_cell_volume       495.24181
_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 0.00000 0.00000 0.00000 1.00000
  In1 In 0.74135 0.48116 0.26004 1.00000
  In2 In 0.99861 0.73996 0.74121 1.00000
  In3 In 0.47378 0.32674 0.00116 1.00000
  In4 In 0.52505 0.99884 0.32790 1.00000
  In5 In 0.73981 0.74121 0.51884 1.00000
  In6 In 0.85296 0.32790 0.67326 1.00000
  In7 In 0.14704 0.67210 0.32674 1.00000
  In8 In 0.26019 0.25879 0.48116 1.00000
  In9 In 0.47495 0.00116 0.67210 1.00000
  In10 In 0.52622 0.67326 0.99884 1.00000
  In11 In 0.00139 0.26004 0.25879 1.00000
  In12 In 0.25865 0.51884 0.73996 1.00000
  Ag1 Ag 0.83903 0.34380 0.00122 1.00000
  Ag2 Ag 0.15974 0.99878 0.34502 1.00000
  Ag3 Ag 0.50476 0.34502 0.65620 1.00000
  Ag4 Ag 0.50000 0.00000 0.00000 1.00000
  Ag5 Ag 0.49524 0.65498 0.34380 1.00000
  Ag6 Ag 0.84026 0.00122 0.65498 1.00000
  Ag7 Ag 0.16097 0.65620 0.99878 1.00000
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