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AuF

Alexandria ALEX

Alex-ID: agm004445239 · Space group: Pm-3n (#223)

Basic Information

Formula
AuF
Alex-ID
agm004445239
Elements
2
Sites
12
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
310.09
ų
Cell a
6.7686
Å
Cell b
6.7686
Å
Cell c
6.7686
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AuF
Au
6.00 · 50.0%
F
6.00 · 50.0%

Energy & Stability

Energy above hull
0.5743
eV/atom
Formation energy
-0.3194
eV/atom
Corrected total energy
-32.0203
eV
Raw total energy
-32.0203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8850
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2124_spg223

Decomposition

Au3F8 Au

Computed at

2022-05-30 04:15:02.252486

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: agm004445239).

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 agm004445239
data_agm004445239
_cell_length_a     6.76855
_cell_length_b     6.76855
_cell_length_c     6.76855
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       310.08940
_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
  Au1 Au 0.25000 0.50000 0.00000 1.00000
  Au2 Au 0.75000 0.50000 0.00000 1.00000
  Au3 Au 0.50000 0.00000 0.25000 1.00000
  Au4 Au 0.50000 0.00000 0.75000 1.00000
  Au5 Au 0.00000 0.25000 0.50000 1.00000
  Au6 Au 0.00000 0.75000 0.50000 1.00000
  F1 F 0.25000 0.00000 0.50000 1.00000
  F2 F 0.75000 0.00000 0.50000 1.00000
  F3 F 0.00000 0.50000 0.25000 1.00000
  F4 F 0.00000 0.50000 0.75000 1.00000
  F5 F 0.50000 0.25000 0.00000 1.00000
  F6 F 0.50000 0.75000 0.00000 1.00000
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