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Cu(Au3F4)2

Alexandria ALEX

Alex-ID: agm072496935 · Space group: P-1 (#2)

Basic Information

Formula
Cu(Au3F4)2
Alex-ID
agm072496935
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
269.52
ų
Cell a
5.7808
Å
Cell b
7.2711
Å
Cell c
6.9960
Å
α angle
103.92
°
β angle
106.26
°
γ angle
95.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu(Au3F4)2
Cu
1.00 · 6.7%
Au
6.00 · 40.0%
F
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1152
eV/atom
Formation energy
-0.9669
eV/atom
Corrected total energy
-49.6924
eV
Raw total energy
-49.6924
eV

Electronic Structure

Indirect band gap
0.2624
eV
Direct band gap
0.3007
eV
DOS at Fermi level
0.9134
Total magnetisation
1.0420
μB

Additional Information

Prototype ID

AB6C8_376_spg2

Decomposition

Au3F8 CuAuF5 Au

Computed at

2024-10-06 04:23:32.728206

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: agm072496935).

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 agm072496935
data_agm072496935
_cell_length_a     5.78082
_cell_length_b     7.27110
_cell_length_c     6.99597
_cell_angle_alpha  103.92123
_cell_angle_beta   106.25779
_cell_angle_gamma  95.78116
_cell_volume       269.51533
_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
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.34951 0.57283 0.75642 1.00000
  Au2 Au 0.47512 0.20066 0.49041 1.00000
  Au3 Au 0.99557 0.79268 0.42709 1.00000
  Au4 Au 0.65049 0.42717 0.24358 1.00000
  Au5 Au 0.52488 0.79934 0.50959 1.00000
  Au6 Au 0.00443 0.20732 0.57291 1.00000
  F1 F 0.08950 0.75342 0.73624 1.00000
  F2 F 0.91050 0.24658 0.26376 1.00000
  F3 F 0.38423 0.60171 0.20615 1.00000
  F4 F 0.67153 0.97398 0.81630 1.00000
  F5 F 0.11713 0.18577 0.87742 1.00000
  F6 F 0.61577 0.39829 0.79385 1.00000
  F7 F 0.32847 0.02602 0.18370 1.00000
  F8 F 0.88287 0.81423 0.12258 1.00000
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