Navigation

HEAS Data Platform · Materials Science Database

Rb6As8Au

Alexandria ALEX

Alex-ID: agm072913896 · Space group: P-1 (#2)

Basic Information

Formula
Rb6As8Au
Alex-ID
agm072913896
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
508.44
ų
Cell a
4.4921
Å
Cell b
11.0122
Å
Cell c
11.5076
Å
α angle
112.53
°
β angle
95.22
°
γ angle
100.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb6As8Au
Rb
6.00 · 40.0%
As
8.00 · 53.3%
Au
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1303
eV/atom
Formation energy
-0.3055
eV/atom
Corrected total energy
-50.8622
eV
Raw total energy
-50.8622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9084
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_1268_spg1

Decomposition

Rb2As3 Rb2AsAu Rb3As2Au3

Computed at

2024-10-05 08:50:28.636197

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: agm072913896).

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 agm072913896
data_agm072913896
_cell_length_a     4.49206
_cell_length_b     11.01224
_cell_length_c     11.50756
_cell_angle_alpha  112.52631
_cell_angle_beta   95.21559
_cell_angle_gamma  100.67359
_cell_volume       508.44076
_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 0.21871 0.35869 0.34986 1.00000
  Rb2 Rb 0.88588 0.01504 0.67393 1.00000
  Rb3 Rb 0.85107 0.67326 0.99027 1.00000
  Rb4 Rb 0.78129 0.64131 0.65014 1.00000
  Rb5 Rb 0.11412 0.98496 0.32607 1.00000
  Rb6 Rb 0.14893 0.32674 0.00973 1.00000
  As1 As 0.57674 0.11082 0.11514 1.00000
  As2 As 0.42326 0.88918 0.88486 1.00000
  As3 As 0.23962 0.73928 0.45562 1.00000
  As4 As 0.43334 0.68963 0.25162 1.00000
  As5 As 0.84056 0.57523 0.26832 1.00000
  As6 As 0.76038 0.26072 0.54438 1.00000
  As7 As 0.56666 0.31037 0.74838 1.00000
  As8 As 0.15944 0.42477 0.73168 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
Get direct link