Navigation

HEAS Data Platform · Materials Science Database

Rb10Au4S

Alexandria ALEX

Alex-ID: agm006011192 · Space group: R-3m (#166)

Basic Information

Formula
Rb10Au4S
Alex-ID
agm006011192
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
718.35
ų
Cell a
5.8148
Å
Cell b
5.8148
Å
Cell c
24.7606
Å
α angle
83.26
°
β angle
83.26
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb10Au4S
Rb
10.00 · 66.7%
Au
4.00 · 26.7%
S
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0447
eV/atom
Formation energy
-0.3736
eV/atom
Corrected total energy
-32.5173
eV
Raw total energy
-31.8538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0220
eV
DOS at Fermi level
10.1570
Total magnetisation
2.3746
μB

Additional Information

Prototype ID

AB4C10_8_spg166

Decomposition

Rb5Au3 Rb2S Rb

Computed at

2023-08-08 17:09:06.660097

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: agm006011192).

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 agm006011192
data_agm006011192
_cell_length_a     5.81483
_cell_length_b     5.81483
_cell_length_c     24.76062
_cell_angle_alpha  83.25672
_cell_angle_beta   83.25672
_cell_angle_gamma  60.00000
_cell_volume       718.35174
_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 0.95472 0.95472 0.13584 1.00000
  Rb2 Rb 0.15009 0.15009 0.54973 1.00000
  Rb3 Rb 0.55145 0.55145 0.34565 1.00000
  Rb4 Rb 0.34638 0.34638 0.96087 1.00000
  Rb5 Rb 0.74851 0.74851 0.75446 1.00000
  Rb6 Rb 0.65362 0.65362 0.03913 1.00000
  Rb7 Rb 0.84991 0.84991 0.45027 1.00000
  Rb8 Rb 0.25149 0.25149 0.24554 1.00000
  Rb9 Rb 0.04528 0.04528 0.86416 1.00000
  Rb10 Rb 0.44855 0.44855 0.65435 1.00000
  Au1 Au 0.39578 0.39578 0.81266 1.00000
  Au2 Au 0.79928 0.79928 0.60216 1.00000
  Au3 Au 0.20072 0.20072 0.39784 1.00000
  Au4 Au 0.60422 0.60422 0.18734 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
Get direct link