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Ag3AuF12

Alexandria ALEX

Alex-ID: agm079387644 · Space group: P1 (#1)

Basic Information

Formula
Ag3AuF12
Alex-ID
agm079387644
Elements
3
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
298.13
ų
Cell a
7.0405
Å
Cell b
7.3204
Å
Cell c
7.5277
Å
α angle
89.04
°
β angle
120.16
°
γ angle
113.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3AuF12
Ag
3.00 · 18.8%
Au
1.00 · 6.3%
F
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0273
eV/atom
Formation energy
-1.3560
eV/atom
Corrected total energy
-50.5742
eV
Raw total energy
-50.5742
eV

Electronic Structure

Indirect band gap
0.0546
eV
Direct band gap
0.0682
eV
DOS at Fermi level
2.1556
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12_454_spg1

Decomposition

Ag3AuF12

Computed at

2025-02-02 02:43:22

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: agm079387644).

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 agm079387644
data_agm079387644
_cell_length_a     7.04051
_cell_length_b     7.32037
_cell_length_c     7.52772
_cell_angle_alpha  89.04325
_cell_angle_beta   120.15959
_cell_angle_gamma  113.85769
_cell_volume       298.13292
_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 0.52056 0.67210 0.33327 1.00000
  Ag2 Ag 0.00759 0.53106 0.45938 1.00000
  Ag3 Ag 0.52327 0.00207 0.99623 1.00000
  Au1 Au 0.97509 0.14944 0.85257 1.00000
  F1 F 0.31933 0.56116 0.46425 1.00000
  F2 F 0.02584 0.08753 0.12040 1.00000
  F3 F 0.68914 0.49392 0.45362 1.00000
  F4 F 0.83752 0.85837 0.73324 1.00000
  F5 F 0.11536 0.44133 0.97136 1.00000
  F6 F 0.23746 0.75751 0.72947 1.00000
  F7 F 0.78772 0.29865 0.19503 1.00000
  F8 F 0.91818 0.20633 0.57956 1.00000
  F9 F 0.38197 0.86262 0.20310 1.00000
  F10 F 0.71532 0.77798 0.20639 1.00000
  F11 F 0.64340 0.10889 0.77055 1.00000
  F12 F 0.30225 0.19104 0.93156 1.00000
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