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RbAuF5

Alexandria ALEX

Alex-ID: agm005753896 · Space group: C2/c (#15)

Basic Information

Formula
RbAuF5
Alex-ID
agm005753896
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
262.46
ų
Cell a
5.9555
Å
Cell b
5.9555
Å
Cell c
8.7024
Å
α angle
96.12
°
β angle
109.25
°
γ angle
111.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAuF5
Rb
2.00 · 14.3%
Au
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0334
eV/atom
Formation energy
-1.9167
eV/atom
Corrected total energy
-49.5287
eV
Raw total energy
-49.5287
eV

Electronic Structure

Indirect band gap
0.2527
eV
Direct band gap
0.2540
eV
DOS at Fermi level
1.0024
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_429_spg15

Decomposition

RbAuF6 RbAuF4

Computed at

2023-07-14 05:16:31.216774

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: agm005753896).

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 agm005753896
data_agm005753896
_cell_length_a     5.95546
_cell_length_b     5.95546
_cell_length_c     8.70241
_cell_angle_alpha  96.12088
_cell_angle_beta   109.24826
_cell_angle_gamma  111.25215
_cell_volume       262.46091
_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 0.74546 0.49546 0.25000 1.00000
  Rb2 Rb 0.25454 0.50454 0.75000 1.00000
  Au1 Au 1.00000 0.00000 1.00000 1.00000
  Au2 Au 0.50000 0.00000 0.50000 1.00000
  F1 F 0.76324 0.03768 0.10178 1.00000
  F2 F 0.18111 0.85083 0.54356 1.00000
  F3 F 0.56410 0.33854 0.60178 1.00000
  F4 F 0.26331 0.01331 0.25000 1.00000
  F5 F 0.80727 0.63755 0.95644 1.00000
  F6 F 0.19273 0.36245 0.04356 1.00000
  F7 F 0.73669 0.98669 0.75000 1.00000
  F8 F 0.43590 0.66146 0.39822 1.00000
  F9 F 0.81889 0.14917 0.45644 1.00000
  F10 F 0.23676 0.96232 0.89822 1.00000
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