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Rb2AuF

Alexandria ALEX

Alex-ID: agm005686679 · Space group: Pnma (#62)

Basic Information

Formula
Rb2AuF
Alex-ID
agm005686679
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
543.89
ų
Cell a
4.7728
Å
Cell b
7.8976
Å
Cell c
14.4290
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2AuF
Rb
8.00 · 50.0%
Au
4.00 · 25.0%
F
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0438
eV/atom
Formation energy
-1.5542
eV/atom
Corrected total energy
-51.3986
eV
Raw total energy
-51.3986
eV

Electronic Structure

Indirect band gap
2.7736
eV
Direct band gap
2.8737
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_229_spg62

Decomposition

RbAu RbF

Computed at

2023-07-12 03:15:34.644061

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: agm005686679).

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 agm005686679
data_agm005686679
_cell_length_a     4.77285
_cell_length_b     7.89756
_cell_length_c     14.42904
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       543.88607
_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 0.75000 0.18520 0.52697 1.00000
  Rb2 Rb 0.25000 0.31480 0.02697 1.00000
  Rb3 Rb 0.25000 0.81480 0.47303 1.00000
  Rb4 Rb 0.75000 0.68520 0.97303 1.00000
  Rb5 Rb 0.75000 0.65035 0.25558 1.00000
  Rb6 Rb 0.25000 0.84965 0.75558 1.00000
  Rb7 Rb 0.25000 0.34965 0.74442 1.00000
  Rb8 Rb 0.75000 0.15035 0.24442 1.00000
  Au1 Au 0.75000 0.60451 0.63004 1.00000
  Au2 Au 0.25000 0.89549 0.13004 1.00000
  Au3 Au 0.25000 0.39549 0.36996 1.00000
  Au4 Au 0.75000 0.10451 0.86996 1.00000
  F1 F 0.75000 0.92124 0.39018 1.00000
  F2 F 0.25000 0.57876 0.89018 1.00000
  F3 F 0.25000 0.07876 0.60982 1.00000
  F4 F 0.75000 0.42124 0.10982 1.00000
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