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CuAuF4

Alexandria ALEX

Alex-ID: agm003749554 · Space group: C2/c (#15)

Basic Information

Formula
CuAuF4
Alex-ID
agm003749554
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
159.36
ų
Cell a
5.5305
Å
Cell b
5.4534
Å
Cell c
6.5049
Å
α angle
113.44
°
β angle
113.83
°
γ angle
92.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuAuF4
Cu
2.00 · 16.7%
Au
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1291
eV/atom
Formation energy
-1.3781
eV/atom
Corrected total energy
-42.7766
eV
Raw total energy
-42.7765
eV

Electronic Structure

Indirect band gap
0.1851
eV
Direct band gap
0.3124
eV
DOS at Fermi level
0.3623
Total magnetisation
0.0388
μB

Additional Information

Prototype ID

ABC4_1025_spg141

Decomposition

CuAuF5 Au CuF2

Computed at

2022-04-21 20:10:40.506677

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: agm003749554).

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 agm003749554
data_agm003749554
_cell_length_a     5.53050
_cell_length_b     5.45337
_cell_length_c     6.50485
_cell_angle_alpha  113.44441
_cell_angle_beta   113.83382
_cell_angle_gamma  92.87442
_cell_volume       159.35568
_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 0.11532 0.86532 0.73064 1.00000
  Cu2 Cu 0.88468 0.13468 0.26936 1.00000
  Au1 Au 0.36921 0.61921 0.23842 1.00000
  Au2 Au 0.63079 0.38079 0.76158 1.00000
  F1 F 0.89747 0.24360 0.02428 1.00000
  F2 F 0.62681 0.78068 0.02428 1.00000
  F3 F 0.23564 0.40616 0.51154 1.00000
  F4 F 0.76436 0.59384 0.48846 1.00000
  F5 F 0.22410 0.89462 0.48846 1.00000
  F6 F 0.37319 0.21932 0.97572 1.00000
  F7 F 0.77590 0.10538 0.51154 1.00000
  F8 F 0.10253 0.75640 0.97572 1.00000
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