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AuOF3

Alexandria ALEX

Alex-ID: agm005774024 · Space group: P2_1/c (#14)

Basic Information

Formula
AuOF3
Alex-ID
agm005774024
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
309.17
ų
Cell a
7.5189
Å
Cell b
5.2826
Å
Cell c
7.9426
Å
α angle
101.48
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AuOF3
Au
4.00 · 20.0%
O
4.00 · 20.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.4587
eV/atom
Formation energy
-0.7221
eV/atom
Corrected total energy
-64.4300
eV
Raw total energy
-61.6209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
11.9007
Total magnetisation
4.2459
μB

Additional Information

Prototype ID

ABC3_8566_spg14

Decomposition

AuO2F3 AuF3

Computed at

2023-07-05 08:11:43.639961

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: agm005774024).

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 agm005774024
data_agm005774024
_cell_length_a     7.51893
_cell_length_b     5.28263
_cell_length_c     7.94258
_cell_angle_alpha  101.47846
_cell_angle_beta   90.00014
_cell_angle_gamma  90.00015
_cell_volume       309.16795
_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 0.78541 0.56427 0.52593 1.00000
  Au2 Au 0.21459 0.43573 0.47407 1.00000
  Au3 Au 0.28541 0.93573 0.97407 1.00000
  Au4 Au 0.71459 0.06427 0.02593 1.00000
  O1 O 0.86506 0.32668 0.96892 1.00000
  O2 O 0.13494 0.67332 0.03108 1.00000
  O3 O 0.36506 0.17332 0.53108 1.00000
  O4 O 0.63494 0.82668 0.46892 1.00000
  F1 F 0.72269 0.31032 0.28269 1.00000
  F2 F 0.27731 0.68968 0.71731 1.00000
  F3 F 0.22269 0.18968 0.21730 1.00000
  F4 F 0.77731 0.81032 0.78270 1.00000
  F5 F 0.40687 0.60658 0.36948 1.00000
  F6 F 0.59313 0.39342 0.63052 1.00000
  F7 F 0.90687 0.89342 0.13052 1.00000
  F8 F 0.09313 0.10658 0.86948 1.00000
  F9 F 0.01785 0.69959 0.42538 1.00000
  F10 F 0.98215 0.30041 0.57462 1.00000
  F11 F 0.51785 0.80041 0.07462 1.00000
  F12 F 0.48215 0.19959 0.92538 1.00000
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