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In(Ag3Au)2

Alexandria ALEX

Alex-ID: agm003484499 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
In(Ag3Au)2
Alex-ID
agm003484499
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
369.32
ų
Cell a
7.5348
Å
Cell b
7.1734
Å
Cell c
7.1734
Å
α angle
90.93
°
β angle
77.69
°
γ angle
77.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In(Ag3Au)2
In
2.00 · 11.1%
Ag
12.00 · 66.7%
Au
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1826
eV/atom
Formation energy
0.1244
eV/atom
Corrected total energy
-50.6237
eV
Raw total energy
-50.6237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4558
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_688_spg15

Decomposition

Ag7Au2 Ag InAu

Computed at

2022-04-21 10:12:12.125765

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: agm003484499).

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 agm003484499
data_agm003484499
_cell_length_a     7.53481
_cell_length_b     7.17343
_cell_length_c     7.17343
_cell_angle_alpha  90.92752
_cell_angle_beta   77.68682
_cell_angle_gamma  77.68682
_cell_volume       369.32160
_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
  In1 In 0.25000 0.14575 0.85425 1.00000
  In2 In 0.75000 0.85425 0.14575 1.00000
  Ag1 Ag 0.40074 0.68532 0.43328 1.00000
  Ag2 Ag 0.09926 0.56672 0.31468 1.00000
  Ag3 Ag 0.59926 0.31468 0.56672 1.00000
  Ag4 Ag 0.90074 0.43328 0.68532 1.00000
  Ag5 Ag 0.96335 0.11651 0.34926 1.00000
  Ag6 Ag 0.53665 0.65074 0.88349 1.00000
  Ag7 Ag 0.03665 0.88349 0.65074 1.00000
  Ag8 Ag 0.46335 0.34926 0.11651 1.00000
  Ag9 Ag 0.12943 0.82197 0.02505 1.00000
  Ag10 Ag 0.37057 0.97495 0.17803 1.00000
  Ag11 Ag 0.87057 0.17803 0.97495 1.00000
  Ag12 Ag 0.62943 0.02505 0.82197 1.00000
  Au1 Au 0.23504 0.52221 0.76526 1.00000
  Au2 Au 0.26496 0.23474 0.47779 1.00000
  Au3 Au 0.76496 0.47779 0.23474 1.00000
  Au4 Au 0.73504 0.76526 0.52221 1.00000
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