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In2Ag6Au

Alexandria ALEX

Alex-ID: agm003489367 · Space group: C2/m (#12)

Basic Information

Formula
In2Ag6Au
Alex-ID
agm003489367
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
181.84
ų
Cell a
5.0344
Å
Cell b
6.1855
Å
Cell c
6.1855
Å
α angle
76.09
°
β angle
100.56
°
γ angle
100.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Ag6Au
In
2.00 · 22.2%
Ag
6.00 · 66.7%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1001
eV/atom
Formation energy
0.0291
eV/atom
Corrected total energy
-25.6625
eV
Raw total energy
-25.6625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7469
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_656_spg12

Decomposition

In2Au Ag

Computed at

2022-04-21 10:53:31.155686

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: agm003489367).

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 agm003489367
data_agm003489367
_cell_length_a     5.03444
_cell_length_b     6.18545
_cell_length_c     6.18545
_cell_angle_alpha  76.09331
_cell_angle_beta   100.55868
_cell_angle_gamma  100.55868
_cell_volume       181.83902
_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 0.83839 0.69720 0.69720 1.00000
  In2 In 0.16161 0.30280 0.30280 1.00000
  Ag1 Ag 0.28884 0.39739 0.76674 1.00000
  Ag2 Ag 0.40552 0.84947 0.84947 1.00000
  Ag3 Ag 0.28884 0.76674 0.39739 1.00000
  Ag4 Ag 0.71116 0.60261 0.23326 1.00000
  Ag5 Ag 0.59448 0.15053 0.15053 1.00000
  Ag6 Ag 0.71116 0.23326 0.60261 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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