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AuF

Alexandria ALEX

Alex-ID: agm004445236 · Space group: Pmmn (#59)

Basic Information

Formula
AuF
Alex-ID
agm004445236
Elements
2
Sites
12
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
199.94
ų
Cell a
3.0480
Å
Cell b
6.5615
Å
Cell c
9.9973
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
0.0972
eV/atom
Formation energy
-0.7965
eV/atom
Corrected total energy
-37.7455
eV
Raw total energy
-37.7455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
4.6949
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2639_spg59

Decomposition

Au3F8 Au

Computed at

2022-05-30 04:18:36.298440

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: agm004445236).

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 agm004445236
data_agm004445236
_cell_length_a     3.04796
_cell_length_b     6.56153
_cell_length_c     9.99727
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       199.93842
_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 0.00000 0.65459 0.83007 1.00000
  Au2 Au 0.50000 0.34541 0.66993 1.00000
  Au3 Au 0.50000 0.34541 0.33007 1.00000
  Au4 Au 0.00000 0.65459 0.16993 1.00000
  Au5 Au 0.00000 0.07671 0.50000 1.00000
  Au6 Au 0.50000 0.92329 0.00000 1.00000
  F1 F 0.00000 0.83053 0.66380 1.00000
  F2 F 0.50000 0.16947 0.83620 1.00000
  F3 F 0.50000 0.16947 0.16380 1.00000
  F4 F 0.00000 0.83053 0.33620 1.00000
  F5 F 0.00000 0.46675 0.00000 1.00000
  F6 F 0.50000 0.53325 0.50000 1.00000
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