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In3(SnAu)4

Alexandria ALEX

Alex-ID: agm010019149 · Space group: C2/m (#12)

Basic Information

Formula
In3(SnAu)4
Alex-ID
agm010019149
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
288.07
ų
Cell a
11.9410
Å
Cell b
11.9410
Å
Cell c
5.6421
Å
α angle
78.67
°
β angle
78.67
°
γ angle
21.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3(SnAu)4
In
3.00 · 27.3%
Sn
4.00 · 36.4%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0532
eV/atom
Formation energy
-0.1255
eV/atom
Corrected total energy
-38.8098
eV
Raw total energy
-38.8098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8294
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_136_spg12

Decomposition

In5SnAu3 Sn2Au SnAu

Computed at

2024-03-27 02:17:08

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: agm010019149).

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 agm010019149
data_agm010019149
_cell_length_a     11.94096
_cell_length_b     11.94096
_cell_length_c     5.64215
_cell_angle_alpha  78.67173
_cell_angle_beta   78.67173
_cell_angle_gamma  21.43588
_cell_volume       288.07483
_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 0.37194 0.37194 0.62384 1.00000
  In2 In 0.62806 0.62806 0.37616 1.00000
  In3 In 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.43723 0.43723 0.01950 1.00000
  Sn2 Sn 0.56277 0.56277 0.98050 1.00000
  Sn3 Sn 0.21764 0.21764 0.80235 1.00000
  Sn4 Sn 0.78236 0.78236 0.19765 1.00000
  Au1 Au 0.89859 0.89859 0.29512 1.00000
  Au2 Au 0.79233 0.79233 0.69668 1.00000
  Au3 Au 0.20767 0.20767 0.30332 1.00000
  Au4 Au 0.10141 0.10141 0.70488 1.00000
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