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Rb3Sb3Au8

Alexandria ALEX

Alex-ID: agm003376576 · Space group: Immm (#71)

Basic Information

Formula
Rb3Sb3Au8
Alex-ID
agm003376576
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
368.26
ų
Cell a
5.0594
Å
Cell b
9.1199
Å
Cell c
9.1199
Å
α angle
68.26
°
β angle
73.90
°
γ angle
73.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Sb3Au8
Rb
3.00 · 21.4%
Sb
3.00 · 21.4%
Au
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2003
eV/atom
Formation energy
-0.1096
eV/atom
Corrected total energy
-43.0230
eV
Raw total energy
-43.0230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
6.3474
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

Rb2Sb2Au3 Au

Computed at

2022-02-09 00:22:44.863084

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: agm003376576).

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 agm003376576
data_agm003376576
_cell_length_a     5.05941
_cell_length_b     9.11986
_cell_length_c     9.11986
_cell_angle_alpha  68.25649
_cell_angle_beta   73.89587
_cell_angle_gamma  73.89587
_cell_volume       368.26355
_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 0.50000 0.50000 0.50000 1.00000
  Rb2 Rb 0.78807 0.21193 0.21193 1.00000
  Rb3 Rb 0.21193 0.78807 0.78807 1.00000
  Sb1 Sb 0.50000 0.00000 0.00000 1.00000
  Sb2 Sb 0.00000 0.78383 0.21617 1.00000
  Sb3 Sb 0.00000 0.21617 0.78383 1.00000
  Au1 Au 0.63867 0.06617 0.65650 1.00000
  Au2 Au 0.36133 0.93383 0.34350 1.00000
  Au3 Au 0.63867 0.65650 0.06617 1.00000
  Au4 Au 0.36133 0.34350 0.93383 1.00000
  Au5 Au 0.83407 0.81431 0.51754 1.00000
  Au6 Au 0.16593 0.18569 0.48246 1.00000
  Au7 Au 0.83407 0.51754 0.81431 1.00000
  Au8 Au 0.16593 0.48246 0.18569 1.00000
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