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Au(OF3)2

Alexandria ALEX

Alex-ID: agm005771862 · Space group: C2/c (#15)

Basic Information

Formula
Au(OF3)2
Alex-ID
agm005771862
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
296.10
ų
Cell a
6.9894
Å
Cell b
8.7222
Å
Cell c
8.7222
Å
α angle
38.46
°
β angle
65.13
°
γ angle
65.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Au(OF3)2
Au
2.00 · 11.1%
O
4.00 · 22.2%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3360
eV/atom
Formation energy
-0.7576
eV/atom
Corrected total energy
-57.0715
eV
Raw total energy
-54.2624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1008
eV
DOS at Fermi level
8.1763
Total magnetisation
6.1321
μB

Additional Information

Prototype ID

AB2C6_3090_spg15

Decomposition

Au(OF3)2

Computed at

2023-07-12 22:34:20.670007

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: agm005771862).

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 agm005771862
data_agm005771862
_cell_length_a     6.98943
_cell_length_b     8.72224
_cell_length_c     8.72224
_cell_angle_alpha  38.46151
_cell_angle_beta   65.12501
_cell_angle_gamma  65.12501
_cell_volume       296.10102
_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 0.29035 0.70965 1.00000
  Au2 Au 0.75000 0.70965 0.29035 1.00000
  O1 O 0.14337 0.85560 0.53401 1.00000
  O2 O 0.35663 0.46599 0.14440 1.00000
  O3 O 0.85663 0.14440 0.46599 1.00000
  O4 O 0.64337 0.53401 0.85560 1.00000
  F1 F 0.55934 0.54789 0.60947 1.00000
  F2 F 0.94066 0.39053 0.45211 1.00000
  F3 F 0.44066 0.45211 0.39053 1.00000
  F4 F 0.05934 0.60947 0.54789 1.00000
  F5 F 0.64092 0.78124 0.68785 1.00000
  F6 F 0.85908 0.31215 0.21876 1.00000
  F7 F 0.35908 0.21876 0.31215 1.00000
  F8 F 0.14092 0.68785 0.78124 1.00000
  F9 F 0.43568 0.97496 0.86432 1.00000
  F10 F 0.06432 0.13568 0.02504 1.00000
  F11 F 0.56432 0.02504 0.13568 1.00000
  F12 F 0.93568 0.86432 0.97496 1.00000
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