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HAuF4

Alexandria ALEX

Alex-ID: agm007356981 · Space group: P-1 (#2)

Basic Information

Formula
HAuF4
Alex-ID
agm007356981
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
200.33
ų
Cell a
5.8019
Å
Cell b
6.5383
Å
Cell c
6.4462
Å
α angle
89.46
°
β angle
107.04
°
γ angle
119.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HAuF4
H
2.00 · 16.7%
Au
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0480
eV/atom
Formation energy
-1.4661
eV/atom
Corrected total energy
-41.9919
eV
Raw total energy
-41.9919
eV

Electronic Structure

Indirect band gap
1.5383
eV
Direct band gap
1.5871
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1234_spg12

Decomposition

AuF3 HF

Computed at

2024-04-22 12:45:34.580110

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: agm007356981).

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 agm007356981
data_agm007356981
_cell_length_a     5.80194
_cell_length_b     6.53834
_cell_length_c     6.44623
_cell_angle_alpha  89.46088
_cell_angle_beta   107.03699
_cell_angle_gamma  119.71241
_cell_volume       200.33265
_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
  H1 H 0.68344 0.20923 0.83941 1.00000
  H2 H 0.31656 0.79077 0.16059 1.00000
  Au1 Au 0.91952 0.75920 0.37519 1.00000
  Au2 Au 0.08048 0.24080 0.62481 1.00000
  F1 F 0.00969 0.33177 0.87616 1.00000
  F2 F 0.48083 0.12030 0.79964 1.00000
  F3 F 0.70834 0.42791 0.40121 1.00000
  F4 F 0.29166 0.57209 0.59879 1.00000
  F5 F 0.86646 0.88148 0.63934 1.00000
  F6 F 0.51917 0.87970 0.20036 1.00000
  F7 F 0.13354 0.11852 0.36066 1.00000
  F8 F 0.99031 0.66823 0.12384 1.00000
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