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Rb3AuF

Alexandria ALEX

Alex-ID: agm005752584 · Space group: C2/m (#12)

Basic Information

Formula
Rb3AuF
Alex-ID
agm005752584
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
426.86
ų
Cell a
4.8119
Å
Cell b
9.6555
Å
Cell c
9.6569
Å
α angle
72.09
°
β angle
89.15
°
γ angle
89.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3AuF
Rb
6.00 · 60.0%
Au
2.00 · 20.0%
F
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0816
eV/atom
Formation energy
-1.2053
eV/atom
Corrected total energy
-27.2544
eV
Raw total energy
-27.2544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
4.8325
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABC3_4857_spg12

Decomposition

Rb5Au3 Rb RbF

Computed at

2023-07-07 15:57:08.571266

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: agm005752584).

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 agm005752584
data_agm005752584
_cell_length_a     4.81189
_cell_length_b     9.65551
_cell_length_c     9.65687
_cell_angle_alpha  72.09023
_cell_angle_beta   89.14904
_cell_angle_gamma  89.12928
_cell_volume       426.85526
_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 0.52332 0.34894 0.78733 1.00000
  Rb2 Rb 0.96139 0.55552 0.99484 1.00000
  Rb3 Rb 0.53172 0.26579 0.32600 1.00000
  Rb4 Rb 0.53187 0.88694 0.70507 1.00000
  Rb5 Rb 0.95266 0.01744 0.07714 1.00000
  Rb6 Rb 0.95296 0.63841 0.45617 1.00000
  Au1 Au 0.02221 0.18758 0.62680 1.00000
  Au2 Au 0.46246 0.71662 0.15560 1.00000
  F1 F 0.74337 0.61900 0.72438 1.00000
  F2 F 0.74144 0.28555 0.05772 1.00000
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