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Rb2Li(In4Ag)3

Alexandria ALEX

Alex-ID: agm004501404 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb2Li(In4Ag)3
Alex-ID
agm004501404
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
537.43
ų
Cell a
11.8673
Å
Cell b
11.8673
Å
Cell c
11.8673
Å
α angle
36.81
°
β angle
36.81
°
γ angle
36.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Li(In4Ag)3
Rb
2.00 · 11.1%
Li
1.00 · 5.6%
In
12.00 · 66.7%
Ag
3.00 · 16.7%

Energy & Stability

Energy above hull
0.1471
eV/atom
Formation energy
0.0473
eV/atom
Corrected total energy
-44.7868
eV
Raw total energy
-44.7868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
8.2764
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_96_spg166

Decomposition

In2Ag5 LiInAg2 RbIn4 In

Computed at

2022-06-20 09:43:54.614452

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: agm004501404).

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 agm004501404
data_agm004501404
_cell_length_a     11.86726
_cell_length_b     11.86726
_cell_length_c     11.86726
_cell_angle_alpha  36.81066
_cell_angle_beta   36.81066
_cell_angle_gamma  36.81066
_cell_volume       537.43169
_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 0.64763 0.64763 0.64763 1.00000
  Rb2 Rb 0.35237 0.35237 0.35237 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  In1 In 0.40927 0.40927 0.81738 1.00000
  In2 In 0.92406 0.92406 0.36130 1.00000
  In3 In 0.36130 0.92406 0.92406 1.00000
  In4 In 0.81738 0.40927 0.40927 1.00000
  In5 In 0.92406 0.36130 0.92406 1.00000
  In6 In 0.40927 0.81738 0.40927 1.00000
  In7 In 0.59073 0.59073 0.18262 1.00000
  In8 In 0.07594 0.07594 0.63870 1.00000
  In9 In 0.63870 0.07594 0.07594 1.00000
  In10 In 0.18262 0.59073 0.59073 1.00000
  In11 In 0.07594 0.63870 0.07594 1.00000
  In12 In 0.59073 0.18262 0.59073 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
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