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In(AgAu3)4

Alexandria ALEX

Alex-ID: agm099480309 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
In(AgAu3)4
Alex-ID
agm099480309
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
340.22
ų
Cell a
4.8372
Å
Cell b
8.3873
Å
Cell c
8.3858
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In(AgAu3)4
In
1.00 · 5.9%
Ag
4.00 · 23.5%
Au
12.00 · 70.6%

Energy & Stability

Energy above hull
0.2358
eV/atom
Formation energy
0.1532
eV/atom
Corrected total energy
-50.8978
eV
Raw total energy
-50.8978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3337
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

AgAu AgAu6 InAu

Computed at

2025-04-13 04:40:10

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: agm099480309).

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 agm099480309
data_agm099480309
_cell_length_a     4.83717
_cell_length_b     8.38729
_cell_length_c     8.38577
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       340.21696
_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 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.74999 0.74998 1.00000
  Ag2 Ag 0.50000 0.74999 0.25002 1.00000
  Ag3 Ag 0.50000 0.25001 0.74998 1.00000
  Ag4 Ag 0.50000 0.25001 0.25002 1.00000
  Au1 Au 0.00000 0.68106 0.00000 1.00000
  Au2 Au 0.00000 0.72800 0.50000 1.00000
  Au3 Au 0.00000 0.31894 0.00000 1.00000
  Au4 Au 0.00000 0.27200 0.50000 1.00000
  Au5 Au 0.00000 0.00000 0.68107 1.00000
  Au6 Au 0.00000 0.00000 0.31893 1.00000
  Au7 Au 0.00000 0.50000 0.72796 1.00000
  Au8 Au 0.00000 0.50000 0.27204 1.00000
  Au9 Au 0.50000 0.00000 0.00000 1.00000
  Au10 Au 0.50000 0.00000 0.50000 1.00000
  Au11 Au 0.50000 0.50000 0.00000 1.00000
  Au12 Au 0.50000 0.50000 0.50000 1.00000
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