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In(Ag2Au)2

Alexandria ALEX

Alex-ID: agm003441012 · Space group: P1 (#1)

Basic Information

Formula
In(Ag2Au)2
Alex-ID
agm003441012
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
283.86
ų
Cell a
7.7395
Å
Cell b
7.7344
Å
Cell c
7.7184
Å
α angle
135.99
°
β angle
113.74
°
γ angle
82.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In(Ag2Au)2
In
2.00 · 14.3%
Ag
8.00 · 57.1%
Au
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1019
eV/atom
Formation energy
0.0272
eV/atom
Corrected total energy
-41.0779
eV
Raw total energy
-41.0779
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1813
eV
DOS at Fermi level
4.1345
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_911_spg1

Decomposition

Ag7Au2 Ag InAu

Computed at

2022-02-16 01:35:27.520511

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: agm003441012).

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 agm003441012
data_agm003441012
_cell_length_a     7.73952
_cell_length_b     7.73439
_cell_length_c     7.71836
_cell_angle_alpha  135.99272
_cell_angle_beta   113.73782
_cell_angle_gamma  82.80510
_cell_volume       283.86087
_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 0.79256 0.51571 0.25579 1.00000
  In2 In 0.17688 0.33865 0.20196 1.00000
  Ag1 Ag 0.92872 0.13873 0.25326 1.00000
  Ag2 Ag 0.41093 0.63691 0.24149 1.00000
  Ag3 Ag 0.93881 0.64947 0.76162 1.00000
  Ag4 Ag 0.78326 0.00303 0.74477 1.00000
  Ag5 Ag 0.30114 0.01897 0.26513 1.00000
  Ag6 Ag 0.40658 0.12512 0.75104 1.00000
  Ag7 Ag 0.52922 0.75202 0.75168 1.00000
  Ag8 Ag 0.04539 0.76164 0.25320 1.00000
  Au1 Au 0.66443 0.38890 0.75849 1.00000
  Au2 Au 0.66887 0.88923 0.25444 1.00000
  Au3 Au 0.55486 0.26555 0.26087 1.00000
  Au4 Au 0.04836 0.26606 0.74625 1.00000
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