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Rb7Au

Alexandria ALEX

Alex-ID: agm015504655 · Space group: C2/c (#15)

Basic Information

Formula
Rb7Au
Alex-ID
agm015504655
Elements
2
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,235.51
ų
Cell a
9.6404
Å
Cell b
9.6404
Å
Cell c
17.0017
Å
α angle
79.69
°
β angle
100.31
°
γ angle
127.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb7Au
Rb
14.00 · 87.5%
Au
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-0.0733
eV/atom
Corrected total energy
-21.2732
eV
Raw total energy
-21.2732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0281
eV
DOS at Fermi level
12.7872
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7_218_spg15

Decomposition

Rb5Au3 Rb

Computed at

2025-01-16 01:56:36

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: agm015504655).

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 agm015504655
data_agm015504655
_cell_length_a     9.64038
_cell_length_b     9.64038
_cell_length_c     17.00175
_cell_angle_alpha  79.69140
_cell_angle_beta   100.30860
_cell_angle_gamma  127.05726
_cell_volume       1235.51099
_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 0.83728 0.98758 0.10517 1.00000
  Rb2 Rb 0.01242 0.16272 0.60517 1.00000
  Rb3 Rb 0.70085 0.12964 0.82385 1.00000
  Rb4 Rb 0.87036 0.29915 0.32385 1.00000
  Rb5 Rb 0.16272 0.01242 0.89483 1.00000
  Rb6 Rb 0.98758 0.83728 0.39483 1.00000
  Rb7 Rb 0.27625 0.56643 0.96498 1.00000
  Rb8 Rb 0.43357 0.72375 0.46498 1.00000
  Rb9 Rb 0.29915 0.87036 0.17615 1.00000
  Rb10 Rb 0.12964 0.70085 0.67615 1.00000
  Rb11 Rb 0.72375 0.43357 0.03502 1.00000
  Rb12 Rb 0.56643 0.27625 0.53502 1.00000
  Rb13 Rb 0.41264 0.41264 0.25000 1.00000
  Rb14 Rb 0.58736 0.58736 0.75000 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.50000 0.50000 1.00000
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