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Rb5AuF3

Alexandria ALEX

Alex-ID: agm072274130 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Rb5AuF3
Alex-ID
agm072274130
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
303.73
ų
Cell a
6.7539
Å
Cell b
6.7539
Å
Cell c
7.6886
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5AuF3
Rb
5.00 · 55.6%
Au
1.00 · 11.1%
F
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1226
eV/atom
Formation energy
-1.8778
eV/atom
Corrected total energy
-29.2773
eV
Raw total energy
-29.2773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0428
eV
DOS at Fermi level
3.6550
Total magnetisation
0.4371
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

Rb5Au3 Rb RbF

Computed at

2024-09-24 06:51:25.645833

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: agm072274130).

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 agm072274130
data_agm072274130
_cell_length_a     6.75391
_cell_length_b     6.75391
_cell_length_c     7.68861
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       303.73140
_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 0.00000 0.00000 0.50000 1.00000
  Rb2 Rb 0.66667 0.33333 0.74150 1.00000
  Rb3 Rb 0.33333 0.66667 0.25850 1.00000
  Rb4 Rb 0.33333 0.66667 0.74150 1.00000
  Rb5 Rb 0.66667 0.33333 0.25850 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  F1 F 0.50000 0.50000 0.50000 1.00000
  F2 F 0.50000 0.00000 0.50000 1.00000
  F3 F 0.00000 0.50000 0.50000 1.00000
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