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AuClF2

Alexandria ALEX

Alex-ID: agm005704860 · Space group: P-1 (#2)

Basic Information

Formula
AuClF2
Alex-ID
agm005704860
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
345.42
ų
Cell a
7.0496
Å
Cell b
5.7300
Å
Cell c
9.3514
Å
α angle
113.60
°
β angle
86.91
°
γ angle
89.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AuClF2
Au
4.00 · 25.0%
Cl
4.00 · 25.0%
F
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0628
eV/atom
Formation energy
-1.0832
eV/atom
Corrected total energy
-46.8208
eV
Raw total energy
-46.8208
eV

Electronic Structure

Indirect band gap
0.4336
eV
Direct band gap
0.4816
eV
DOS at Fermi level
-0.1340
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9149_spg2

Decomposition

AuClF2

Computed at

2023-07-12 06:04:27.655230

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: agm005704860).

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 agm005704860
data_agm005704860
_cell_length_a     7.04956
_cell_length_b     5.72999
_cell_length_c     9.35144
_cell_angle_alpha  113.59780
_cell_angle_beta   86.90829
_cell_angle_gamma  89.30969
_cell_volume       345.41617
_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 0.89044 0.28036 0.30513 1.00000
  Au2 Au 0.10956 0.71964 0.69487 1.00000
  Au3 Au 0.40522 0.27922 0.10249 1.00000
  Au4 Au 0.59478 0.72078 0.89751 1.00000
  Cl1 Cl 0.87995 0.51239 0.79230 1.00000
  Cl2 Cl 0.12005 0.48761 0.20770 1.00000
  Cl3 Cl 0.37403 0.86595 0.61568 1.00000
  Cl4 Cl 0.62597 0.13405 0.38432 1.00000
  F1 F 0.33215 0.90355 0.00767 1.00000
  F2 F 0.66785 0.09645 0.99233 1.00000
  F3 F 0.82649 0.62742 0.46240 1.00000
  F4 F 0.17351 0.37258 0.53760 1.00000
  F5 F 0.49008 0.38251 0.81854 1.00000
  F6 F 0.50992 0.61749 0.18146 1.00000
  F7 F 0.03952 0.06477 0.84814 1.00000
  F8 F 0.96048 0.93523 0.15186 1.00000
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