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Rb2Mg3In12Ag

Alexandria ALEX

Alex-ID: agm004501409 · Space group: R-3m (#166)

Basic Information

Formula
Rb2Mg3In12Ag
Alex-ID
agm004501409
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
553.25
ų
Cell a
12.0269
Å
Cell b
12.0269
Å
Cell c
12.0269
Å
α angle
36.58
°
β angle
36.58
°
γ angle
36.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Mg3In12Ag
Rb
2.00 · 11.1%
Mg
3.00 · 16.7%
In
12.00 · 66.7%
Ag
1.00 · 5.6%

Energy & Stability

Energy above hull
0.1527
eV/atom
Formation energy
0.0527
eV/atom
Corrected total energy
-41.8582
eV
Raw total energy
-41.8582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5196
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_96_spg166

Decomposition

MgIn6 Mg4In3 RbIn4 MgAg

Computed at

2022-06-20 10:46:05.626769

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: agm004501409).

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 agm004501409
data_agm004501409
_cell_length_a     12.02695
_cell_length_b     12.02695
_cell_length_c     12.02695
_cell_angle_alpha  36.58241
_cell_angle_beta   36.58241
_cell_angle_gamma  36.58241
_cell_volume       553.24640
_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 0.65025 0.65025 0.65025 1.00000
  Rb2 Rb 0.34975 0.34975 0.34975 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.50000 0.00000 1.00000
  Mg3 Mg 0.00000 0.00000 0.50000 1.00000
  In1 In 0.41562 0.41562 0.81967 1.00000
  In2 In 0.92636 0.92636 0.35161 1.00000
  In3 In 0.35161 0.92636 0.92636 1.00000
  In4 In 0.81967 0.41562 0.41562 1.00000
  In5 In 0.92636 0.35161 0.92636 1.00000
  In6 In 0.41562 0.81967 0.41562 1.00000
  In7 In 0.58438 0.58438 0.18033 1.00000
  In8 In 0.07364 0.07364 0.64839 1.00000
  In9 In 0.64839 0.07364 0.07364 1.00000
  In10 In 0.18033 0.58438 0.58438 1.00000
  In11 In 0.07364 0.64839 0.07364 1.00000
  In12 In 0.58438 0.18033 0.58438 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
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