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Rb2Zn3Au5

Alexandria ALEX

Alex-ID: agm003346512 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Rb2Zn3Au5
Alex-ID
agm003346512
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
479.72
ų
Cell a
6.7858
Å
Cell b
9.1811
Å
Cell c
9.1811
Å
α angle
70.01
°
β angle
68.31
°
γ angle
68.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Zn3Au5
Rb
4.00 · 20.0%
Zn
6.00 · 30.0%
Au
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1076
eV/atom
Formation energy
-0.1966
eV/atom
Corrected total energy
-48.2447
eV
Raw total energy
-48.2447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0251
eV
DOS at Fermi level
4.8801
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_62_spg72

Decomposition

RbZn2Au3 RbAu

Computed at

2022-02-02 14:56:08.818251

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: agm003346512).

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 agm003346512
data_agm003346512
_cell_length_a     6.78577
_cell_length_b     9.18110
_cell_length_c     9.18110
_cell_angle_alpha  70.01160
_cell_angle_beta   68.31207
_cell_angle_gamma  68.31207
_cell_volume       479.71619
_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 0.13041 0.62526 0.11392 1.00000
  Rb2 Rb 0.63041 0.11392 0.62526 1.00000
  Rb3 Rb 0.86959 0.37474 0.88608 1.00000
  Rb4 Rb 0.36959 0.88608 0.37474 1.00000
  Zn1 Zn 0.38248 0.48995 0.74510 1.00000
  Zn2 Zn 0.88248 0.74510 0.48995 1.00000
  Zn3 Zn 0.61752 0.51005 0.25490 1.00000
  Zn4 Zn 0.11752 0.25490 0.51005 1.00000
  Zn5 Zn 0.25000 0.00000 0.00000 1.00000
  Zn6 Zn 0.75000 0.00000 0.00000 1.00000
  Au1 Au 0.38032 0.24232 0.99704 1.00000
  Au2 Au 0.88032 0.99704 0.24232 1.00000
  Au3 Au 0.61968 0.75768 0.00296 1.00000
  Au4 Au 0.11968 0.00296 0.75768 1.00000
  Au5 Au 0.51645 0.73355 0.73355 1.00000
  Au6 Au 0.48355 0.26645 0.26645 1.00000
  Au7 Au 0.75000 0.50000 0.50000 1.00000
  Au8 Au 0.25000 0.50000 0.50000 1.00000
  Au9 Au 0.98355 0.26645 0.26645 1.00000
  Au10 Au 0.01645 0.73355 0.73355 1.00000
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