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In2Ag7Sn2

Alexandria ALEX

Alex-ID: agm003326331 · Space group: C2/m (#12)

Basic Information

Formula
In2Ag7Sn2
Alex-ID
agm003326331
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
234.89
ų
Cell a
7.6048
Å
Cell b
6.0914
Å
Cell c
6.0914
Å
α angle
122.24
°
β angle
94.91
°
γ angle
94.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Ag7Sn2
In
2.00 · 18.2%
Ag
7.00 · 63.6%
Sn
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1100
eV/atom
Formation energy
0.0894
eV/atom
Corrected total energy
-32.5200
eV
Raw total energy
-32.5200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6356
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_240_spg12

Decomposition

In2Ag5 InAg7 Sn

Computed at

2023-03-24 01:59:30.565044

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: agm003326331).

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 agm003326331
data_agm003326331
_cell_length_a     7.60480
_cell_length_b     6.09141
_cell_length_c     6.09141
_cell_angle_alpha  122.23996
_cell_angle_beta   94.91271
_cell_angle_gamma  94.91271
_cell_volume       234.89059
_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 0.23712 0.76288 1.00000
  In2 In 0.50000 0.76288 0.23712 1.00000
  Ag1 Ag 0.16337 0.95786 0.40836 1.00000
  Ag2 Ag 0.83663 0.59164 0.04214 1.00000
  Ag3 Ag 0.83663 0.04214 0.59164 1.00000
  Ag4 Ag 0.16337 0.40836 0.95786 1.00000
  Ag5 Ag 0.00000 0.00000 0.00000 1.00000
  Ag6 Ag 0.60879 0.80759 0.80759 1.00000
  Ag7 Ag 0.39121 0.19241 0.19241 1.00000
  Sn1 Sn 0.78783 0.39766 0.39766 1.00000
  Sn2 Sn 0.21217 0.60234 0.60234 1.00000
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