Navigation

HEAS Data Platform · Materials Science Database

Ag3AuF

Alexandria ALEX

Alex-ID: agm005833339 · Space group: P-1 (#2)

Basic Information

Formula
Ag3AuF
Alex-ID
agm005833339
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
175.47
ų
Cell a
5.0457
Å
Cell b
8.0865
Å
Cell c
5.6753
Å
α angle
112.44
°
β angle
82.37
°
γ angle
124.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3AuF
Ag
6.00 · 60.0%
Au
2.00 · 20.0%
F
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1190
eV/atom
Formation energy
-0.4105
eV/atom
Corrected total energy
-30.6086
eV
Raw total energy
-30.6086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1010
eV
DOS at Fermi level
1.6534
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7324_spg2

Decomposition

AgAu Ag2F

Computed at

2023-07-03 21:23:13.823080

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: agm005833339).

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 agm005833339
data_agm005833339
_cell_length_a     5.04566
_cell_length_b     8.08649
_cell_length_c     5.67532
_cell_angle_alpha  112.44491
_cell_angle_beta   82.36643
_cell_angle_gamma  124.43177
_cell_volume       175.47417
_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
  Ag1 Ag 0.84199 0.85164 0.44937 1.00000
  Ag2 Ag 0.54315 0.11415 0.56982 1.00000
  Ag3 Ag 0.41288 0.73177 0.85173 1.00000
  Ag4 Ag 0.11404 0.99428 0.97218 1.00000
  Ag5 Ag 0.76039 0.45104 0.07502 1.00000
  Ag6 Ag 0.19564 0.39488 0.34654 1.00000
  Au1 Au 0.78583 0.55163 0.63553 1.00000
  Au2 Au 0.17019 0.29429 0.78603 1.00000
  F1 F 0.62797 0.10203 0.13253 1.00000
  F2 F 0.32806 0.74389 0.28902 1.00000
Get direct link