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Rb(Al2Ag)3

Alexandria ALEX

Alex-ID: agm005999985 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Rb(Al2Ag)3
Alex-ID
agm005999985
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
415.23
ų
Cell a
7.4169
Å
Cell b
6.9802
Å
Cell c
8.3302
Å
α angle
105.67
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(Al2Ag)3
Rb
2.00 · 10.0%
Al
12.00 · 60.0%
Ag
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1806
eV/atom
Formation energy
0.1217
eV/atom
Corrected total energy
-61.5544
eV
Raw total energy
-61.5544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0482
eV
DOS at Fermi level
7.7977
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_435_spg14

Decomposition

Rb(AlAg)4 Rb Al

Computed at

2023-09-07 05:12:05

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: agm005999985).

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 agm005999985
data_agm005999985
_cell_length_a     7.41690
_cell_length_b     6.98019
_cell_length_c     8.33019
_cell_angle_alpha  105.67264
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       415.23128
_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 0.50000 0.50000 0.50000 1.00000
  Rb2 Rb 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.21686 0.89467 0.64725 1.00000
  Al2 Al 0.03286 0.54934 0.67681 1.00000
  Al3 Al 0.27068 0.29228 0.79482 1.00000
  Al4 Al 0.72932 0.70772 0.20518 1.00000
  Al5 Al 0.96714 0.45066 0.32319 1.00000
  Al6 Al 0.78314 0.10533 0.35275 1.00000
  Al7 Al 0.28314 0.39467 0.14725 1.00000
  Al8 Al 0.46714 0.04934 0.17681 1.00000
  Al9 Al 0.22932 0.79228 0.29482 1.00000
  Al10 Al 0.77068 0.20772 0.70518 1.00000
  Al11 Al 0.53286 0.95066 0.82319 1.00000
  Al12 Al 0.71686 0.60533 0.85275 1.00000
  Ag1 Ag 0.88416 0.82224 0.52221 1.00000
  Ag2 Ag 0.50000 0.00000 0.50000 1.00000
  Ag3 Ag 0.11584 0.17776 0.47779 1.00000
  Ag4 Ag 0.61584 0.32224 0.02221 1.00000
  Ag5 Ag 0.00000 0.50000 0.00000 1.00000
  Ag6 Ag 0.38416 0.67776 0.97779 1.00000
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