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Rb2Al2Ag5

Alexandria ALEX

Alex-ID: agm010021298 · Space group: C2/c (#15)

Basic Information

Formula
Rb2Al2Ag5
Alex-ID
agm010021298
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
481.20
ų
Cell a
7.3802
Å
Cell b
7.4345
Å
Cell c
9.5339
Å
α angle
112.54
°
β angle
94.74
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Al2Ag5
Rb
4.00 · 22.2%
Al
4.00 · 22.2%
Ag
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1076
eV/atom
Formation energy
0.0467
eV/atom
Corrected total energy
-46.5243
eV
Raw total energy
-46.5243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
8.2767
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

AlAg4 RbAl2Ag3 Rb

Computed at

2024-03-22 04:02:42.424329

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: agm010021298).

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 agm010021298
data_agm010021298
_cell_length_a     7.38021
_cell_length_b     7.43446
_cell_length_c     9.53386
_cell_angle_alpha  112.54454
_cell_angle_beta   94.74437
_cell_angle_gamma  89.97194
_cell_volume       481.19520
_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 0.01717 0.79129 0.59179 1.00000
  Rb2 Rb 0.51686 0.30086 0.59191 1.00000
  Rb3 Rb 0.98283 0.20871 0.40821 1.00000
  Rb4 Rb 0.48314 0.69914 0.40809 1.00000
  Al1 Al 0.34062 0.77827 0.91038 1.00000
  Al2 Al 0.65938 0.22173 0.08962 1.00000
  Al3 Al 0.83974 0.63317 0.90989 1.00000
  Al4 Al 0.16026 0.36683 0.09011 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.50000 0.50000 0.00000 1.00000
  Ag3 Ag 0.14521 0.44360 0.82225 1.00000
  Ag4 Ag 0.83700 0.24851 0.86154 1.00000
  Ag5 Ag 0.64511 0.88198 0.82192 1.00000
  Ag6 Ag 0.33600 0.11499 0.86177 1.00000
  Ag7 Ag 0.85479 0.55640 0.17775 1.00000
  Ag8 Ag 0.16300 0.75149 0.13846 1.00000
  Ag9 Ag 0.35489 0.11802 0.17808 1.00000
  Ag10 Ag 0.66400 0.88501 0.13823 1.00000
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