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In6Ag7

Alexandria ALEX

Alex-ID: agm003213629 · Space group: R-3m (#166)

Basic Information

Formula
In6Ag7
Alex-ID
agm003213629
Elements
2
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
279.83
ų
Cell a
10.0967
Å
Cell b
10.0967
Å
Cell c
10.0967
Å
α angle
33.54
°
β angle
33.54
°
γ angle
33.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In6Ag7
Ag
7.00 · 53.8%
In
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0508
eV/atom
Formation energy
0.0311
eV/atom
Corrected total energy
-36.1727
eV
Raw total energy
-36.1727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0180
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A6B7_39_spg166

Decomposition

In2Ag5 In

Computed at

2021-12-04 18:20:03.387214

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: agm003213629).

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 agm003213629
data_agm003213629
_cell_length_a     10.09675
_cell_length_b     10.09675
_cell_length_c     10.09675
_cell_angle_alpha  33.53670
_cell_angle_beta   33.53670
_cell_angle_gamma  33.53670
_cell_volume       279.82851
_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
  Ag1 Ag 0.08486 0.58571 0.58571 1.00000
  Ag2 Ag 0.58571 0.08486 0.58571 1.00000
  Ag3 Ag 0.58571 0.58571 0.08486 1.00000
  Ag4 Ag 0.91514 0.41429 0.41429 1.00000
  Ag5 Ag 0.41429 0.41429 0.91514 1.00000
  Ag6 Ag 0.41429 0.91514 0.41429 1.00000
  Ag7 Ag 0.50000 0.50000 0.50000 1.00000
  In1 In 0.05014 0.05014 0.05014 1.00000
  In2 In 0.94986 0.94986 0.94986 1.00000
  In3 In 0.15750 0.15750 0.15750 1.00000
  In4 In 0.84250 0.84250 0.84250 1.00000
  In5 In 0.33292 0.33292 0.33292 1.00000
  In6 In 0.66708 0.66708 0.66708 1.00000
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