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Rb5(AsAu)3

Alexandria ALEX

Alex-ID: agm008292666 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Rb5(AsAu)3
Alex-ID
agm008292666
Elements
3
Sites
11
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
433.49
ų
Cell a
4.6756
Å
Cell b
10.3393
Å
Cell c
10.3511
Å
α angle
60.03
°
β angle
90.09
°
γ angle
90.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5(AsAu)3
Rb
5.00 · 45.5%
As
3.00 · 27.3%
Au
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0719
eV/atom
Formation energy
-0.4121
eV/atom
Corrected total energy
-33.1514
eV
Raw total energy
-33.1514
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
4.3112
Total magnetisation
0.1330
μB

Additional Information

Prototype ID

A3B3C5_65_spg189

Decomposition

Rb2As3 Rb2AsAu Rb3As2Au3

Computed at

2024-07-01 12:44:36.439686

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: agm008292666).

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 agm008292666
data_agm008292666
_cell_length_a     4.67563
_cell_length_b     10.33934
_cell_length_c     10.35115
_cell_angle_alpha  60.02910
_cell_angle_beta   90.08613
_cell_angle_gamma  90.09771
_cell_volume       433.48944
_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 0.45414 0.66779 0.66293 1.00000
  Rb2 Rb 0.45463 0.33071 0.33703 1.00000
  Rb3 Rb 0.95264 0.00410 0.25690 1.00000
  Rb4 Rb 0.95274 0.26096 0.74314 1.00000
  Rb5 Rb 0.95854 0.73500 0.00002 1.00000
  As1 As 0.95576 0.00332 0.60753 1.00000
  As2 As 0.95676 0.61082 0.39246 1.00000
  As3 As 0.45085 0.31734 0.00005 1.00000
  Au1 Au 0.45601 0.99657 0.68472 1.00000
  Au2 Au 0.95111 0.39201 0.99995 1.00000
  Au3 Au 0.45680 0.68138 0.31527 1.00000
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