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Rb2Sb3Au

Alexandria ALEX

Alex-ID: agm005637862 · Space group: Fmmm (#69)

Basic Information

Formula
Rb2Sb3Au
Alex-ID
agm005637862
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
467.27
ų
Cell a
7.4059
Å
Cell b
7.4059
Å
Cell c
9.8741
Å
α angle
108.05
°
β angle
108.05
°
γ angle
100.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Sb3Au
Rb
4.00 · 33.3%
Sb
6.00 · 50.0%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0592
eV/atom
Formation energy
-0.2997
eV/atom
Corrected total energy
-38.7552
eV
Raw total energy
-38.7552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0333
eV
DOS at Fermi level
4.7138
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_22_spg69

Decomposition

Rb3Sb2Au3 RbSb2 Rb2Sb2Au3

Computed at

2023-08-24 11:18:14.774015

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: agm005637862).

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 agm005637862
data_agm005637862
_cell_length_a     7.40593
_cell_length_b     7.40593
_cell_length_c     9.87407
_cell_angle_alpha  108.05086
_cell_angle_beta   108.05086
_cell_angle_gamma  100.00573
_cell_volume       467.26684
_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 0.75000 0.25000 0.50000 1.00000
  Rb2 Rb 0.75382 0.24618 0.00000 1.00000
  Rb3 Rb 0.25000 0.75000 0.50000 1.00000
  Rb4 Rb 0.24618 0.75382 1.00000 1.00000
  Sb1 Sb 0.84162 0.84162 0.17312 1.00000
  Sb2 Sb 0.66850 0.66850 0.82688 1.00000
  Sb3 Sb 0.15838 0.15838 0.82688 1.00000
  Sb4 Sb 0.33150 0.33150 0.17312 1.00000
  Sb5 Sb 0.18477 0.18477 0.36954 1.00000
  Sb6 Sb 0.81523 0.81523 0.63046 1.00000
  Au1 Au 0.65464 0.65464 0.30927 1.00000
  Au2 Au 0.34536 0.34536 0.69073 1.00000
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