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Rb12Ag2Au5

Alexandria ALEX

Alex-ID: agm005653048 · Space group: C2/m (#12)

Basic Information

Formula
Rb12Ag2Au5
Alex-ID
agm005653048
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
972.99
ų
Cell a
8.9810
Å
Cell b
9.7310
Å
Cell c
12.6531
Å
α angle
83.49
°
β angle
90.00
°
γ angle
117.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb12Ag2Au5
Rb
12.00 · 63.2%
Ag
2.00 · 10.5%
Au
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0721
eV/atom
Formation energy
-0.0990
eV/atom
Corrected total energy
-35.5816
eV
Raw total energy
-35.5816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
11.1656
Total magnetisation
0.5391
μB

Additional Information

Prototype ID

A2B5C12_497_spg12

Decomposition

Rb5Au3 Rb Ag

Computed at

2023-06-26 06:58:08.357634

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: agm005653048).

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 agm005653048
data_agm005653048
_cell_length_a     8.98103
_cell_length_b     9.73097
_cell_length_c     12.65313
_cell_angle_alpha  83.49441
_cell_angle_beta   90.00000
_cell_angle_gamma  117.48179
_cell_volume       972.99365
_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 0.04618 0.09235 0.17453 1.00000
  Rb2 Rb 0.96562 0.41018 0.85881 1.00000
  Rb3 Rb 0.44456 0.41018 0.85881 1.00000
  Rb4 Rb 0.88581 0.28020 0.46707 1.00000
  Rb5 Rb 0.39439 0.28020 0.46707 1.00000
  Rb6 Rb 0.51350 0.02700 0.74600 1.00000
  Rb7 Rb 0.48650 0.97300 0.25400 1.00000
  Rb8 Rb 0.11419 0.71980 0.53293 1.00000
  Rb9 Rb 0.60561 0.71980 0.53293 1.00000
  Rb10 Rb 0.03438 0.58982 0.14119 1.00000
  Rb11 Rb 0.55544 0.58982 0.14119 1.00000
  Rb12 Rb 0.95382 0.90765 0.82547 1.00000
  Ag1 Ag 0.33801 1.00000 1.00000 1.00000
  Ag2 Ag 0.66199 0.00000 0.00000 1.00000
  Au1 Au 0.72068 0.44136 0.64597 1.00000
  Au2 Au 0.64052 0.28104 0.04966 1.00000
  Au3 Au 0.00000 0.00000 0.50000 1.00000
  Au4 Au 0.35948 0.71896 0.95034 1.00000
  Au5 Au 0.27932 0.55864 0.35403 1.00000
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