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In3Sn2Au7

Alexandria ALEX

Alex-ID: agm024741045 · Space group: C2/m (#12)

Basic Information

Formula
In3Sn2Au7
Alex-ID
agm024741045
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
267.94
ų
Cell a
5.6386
Å
Cell b
5.6386
Å
Cell c
10.2128
Å
α angle
73.18
°
β angle
106.82
°
γ angle
118.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3Sn2Au7
In
3.00 · 25.0%
Sn
2.00 · 16.7%
Au
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0900
eV/atom
Formation energy
-0.0780
eV/atom
Corrected total energy
-40.1921
eV
Raw total energy
-40.1921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1068
eV
DOS at Fermi level
2.9647
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

InAu2 InSnAu2 In3Au10

Computed at

2025-05-16 13:21:38

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: agm024741045).

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 agm024741045
data_agm024741045
_cell_length_a     5.63856
_cell_length_b     5.63856
_cell_length_c     10.21278
_cell_angle_alpha  73.17902
_cell_angle_beta   106.82098
_cell_angle_gamma  118.81550
_cell_volume       267.93600
_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 0.00242 0.00242 0.50000 1.00000
  In2 In 0.82933 0.17550 0.12070 1.00000
  In3 In 0.17550 0.82933 0.87930 1.00000
  Sn1 Sn 0.66765 0.33716 0.51900 1.00000
  Sn2 Sn 0.33716 0.66765 0.48100 1.00000
  Au1 Au 0.50263 0.50263 0.00000 1.00000
  Au2 Au 0.36547 0.13777 0.25359 1.00000
  Au3 Au 0.86808 0.64461 0.25319 1.00000
  Au4 Au 0.33079 0.67210 0.17477 1.00000
  Au5 Au 0.64461 0.86808 0.74681 1.00000
  Au6 Au 0.67210 0.33079 0.82523 1.00000
  Au7 Au 0.13777 0.36547 0.74641 1.00000
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