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Rb2AgAu2

Alexandria ALEX

Alex-ID: agm003400611 · Space group: C2/c (#15)

Basic Information

Formula
Rb2AgAu2
Alex-ID
agm003400611
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
309.66
ų
Cell a
6.5614
Å
Cell b
6.0440
Å
Cell c
9.4526
Å
α angle
98.72
°
β angle
90.00
°
γ angle
122.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2AgAu2
Rb
4.00 · 40.0%
Ag
2.00 · 20.0%
Au
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0749
eV/atom
Formation energy
-0.1681
eV/atom
Corrected total energy
-24.3632
eV
Raw total energy
-24.3632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0974
eV
DOS at Fermi level
1.7753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1427_spg15

Decomposition

Ag RbAu

Computed at

2022-02-11 18:43:37.709220

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: agm003400611).

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 agm003400611
data_agm003400611
_cell_length_a     6.56145
_cell_length_b     6.04397
_cell_length_c     9.45263
_cell_angle_alpha  98.72408
_cell_angle_beta   90.00000
_cell_angle_gamma  122.87509
_cell_volume       309.65530
_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 0.52200 0.29872 0.15692 1.00000
  Rb2 Rb 0.22328 0.70128 0.34308 1.00000
  Rb3 Rb 0.47800 0.70128 0.84308 1.00000
  Rb4 Rb 0.77672 0.29872 0.65692 1.00000
  Ag1 Ag 0.90368 1.00000 0.25000 1.00000
  Ag2 Ag 0.09632 0.00000 0.75000 1.00000
  Au1 Au 0.74005 0.74265 0.49205 1.00000
  Au2 Au 0.99740 0.25735 0.00795 1.00000
  Au3 Au 0.25995 0.25735 0.50795 1.00000
  Au4 Au 0.00260 0.74265 0.99205 1.00000
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