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AuCl2F

Alexandria ALEX

Alex-ID: agm005704867 · Space group: C2/m (#12)

Basic Information

Formula
AuCl2F
Alex-ID
agm005704867
Elements
3
Sites
4
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
97.33
ų
Cell a
4.3050
Å
Cell b
3.7747
Å
Cell c
6.4252
Å
α angle
81.12
°
β angle
109.10
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AuCl2F
Au
1.00 · 25.0%
Cl
2.00 · 50.0%
F
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1187
eV/atom
Formation energy
-0.8038
eV/atom
Corrected total energy
-10.4209
eV
Raw total energy
-10.4209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4928
eV
DOS at Fermi level
3.4208
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_927_spg12

Decomposition

AuClF2 AuCl3

Computed at

2023-07-12 01:38:46.220504

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: agm005704867).

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 agm005704867
data_agm005704867
_cell_length_a     4.30498
_cell_length_b     3.77469
_cell_length_c     6.42520
_cell_angle_alpha  81.11904
_cell_angle_beta   109.10083
_cell_angle_gamma  89.97438
_cell_volume       97.33263
_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 0.40530 0.37513 0.70339 1.00000
  Cl1 Cl 0.26819 0.02242 0.42184 1.00000
  Cl2 Cl 0.54241 0.72776 0.98504 1.00000
  F1 F 0.90515 0.37508 0.70291 1.00000
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