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Ag9Au2F

Alexandria ALEX

Alex-ID: agm101264365 · Space group: P1 (#1)

Basic Information

Formula
Ag9Au2F
Alex-ID
agm101264365
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
214.70
ų
Cell a
2.9317
Å
Cell b
9.0619
Å
Cell c
9.0845
Å
α angle
114.72
°
β angle
100.69
°
γ angle
81.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag9Au2F
Ag
9.00 · 75.0%
Au
2.00 · 16.7%
F
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0801
eV/atom
Formation energy
-0.1514
eV/atom
Corrected total energy
-35.4539
eV
Raw total energy
-35.4539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0452
eV
DOS at Fermi level
2.9261
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_9_spg191

Decomposition

Ag7Au2 Ag2F

Computed at

2025-05-19 16:30:43

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: agm101264365).

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 agm101264365
data_agm101264365
_cell_length_a     2.93166
_cell_length_b     9.06190
_cell_length_c     9.08445
_cell_angle_alpha  114.71942
_cell_angle_beta   100.69474
_cell_angle_gamma  81.34380
_cell_volume       214.69871
_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 0.73036 0.85017 0.13819 1.00000
  Ag2 Ag 0.82896 0.49131 0.99616 1.00000
  Ag3 Ag 0.08105 0.51177 0.48634 1.00000
  Ag4 Ag 0.50515 0.34002 0.17965 1.00000
  Ag5 Ag 0.93844 0.13346 0.84935 1.00000
  Ag6 Ag 0.18443 0.16233 0.33753 1.00000
  Ag7 Ag 0.15348 0.66086 0.83360 1.00000
  Ag8 Ag 0.84118 0.99175 0.49793 1.00000
  Ag9 Ag 0.49978 0.82128 0.66435 1.00000
  Au1 Au 0.39868 0.68541 0.30658 1.00000
  Au2 Au 0.26180 0.30649 0.68612 1.00000
  F1 F 0.57672 0.04515 0.02420 1.00000
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