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In3Ag2Au7

Alexandria ALEX

Alex-ID: agm005604891 · Space group: P2/m (#10)

Basic Information

Formula
In3Ag2Au7
Alex-ID
agm005604891
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
241.45
ų
Cell a
3.4690
Å
Cell b
4.6925
Å
Cell c
15.2428
Å
α angle
103.33
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3Ag2Au7
In
3.00 · 25.0%
Ag
2.00 · 16.7%
Au
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1007
eV/atom
Formation energy
-0.0319
eV/atom
Corrected total energy
-37.3355
eV
Raw total energy
-37.3355
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0340
eV
DOS at Fermi level
2.7717
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_113_spg65

Decomposition

AgAu AgAu6 InAu

Computed at

2023-06-13 04:05:37.786533

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: agm005604891).

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 agm005604891
data_agm005604891
_cell_length_a     3.46905
_cell_length_b     4.69251
_cell_length_c     15.24277
_cell_angle_alpha  103.32797
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       241.44676
_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 0.50000 0.50000 0.00000 1.00000
  In2 In 0.00000 0.10705 0.30428 1.00000
  In3 In 0.00000 0.89295 0.69572 1.00000
  Ag1 Ag 0.50000 0.63456 0.34469 1.00000
  Ag2 Ag 0.50000 0.36544 0.65531 1.00000
  Au1 Au 0.50000 0.21566 0.45406 1.00000
  Au2 Au 0.50000 0.78434 0.54594 1.00000
  Au3 Au 0.00000 0.52424 0.17999 1.00000
  Au4 Au 0.00000 0.00000 0.00000 1.00000
  Au5 Au 0.00000 0.47576 0.82001 1.00000
  Au6 Au 0.50000 0.99404 0.84992 1.00000
  Au7 Au 0.50000 0.00596 0.15008 1.00000
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