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In3SnAu4

Alexandria ALEX

Alex-ID: agm003260643 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
In3SnAu4
Alex-ID
agm003260643
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
175.34
ų
Cell a
3.7464
Å
Cell b
4.3693
Å
Cell c
10.7115
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3SnAu4
In
3.00 · 37.5%
Sn
1.00 · 12.5%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-0.1918
eV/atom
Corrected total energy
-26.9554
eV
Raw total energy
-26.9554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5168
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_77_spg25

Decomposition

InSnAu2 InAu

Computed at

2021-12-03 07:33:35.776715

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: agm003260643).

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 agm003260643
data_agm003260643
_cell_length_a     3.74642
_cell_length_b     4.36930
_cell_length_c     10.71154
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       175.33980
_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 0.00000 0.50000 0.85609 1.00000
  In2 In 0.00000 0.00000 0.14134 1.00000
  In3 In 0.50000 0.00000 0.64584 1.00000
  Sn1 Sn 0.50000 0.50000 0.35549 1.00000
  Au1 Au 0.50000 0.50000 0.09108 1.00000
  Au2 Au 0.00000 0.50000 0.59212 1.00000
  Au3 Au 0.00000 0.00000 0.40768 1.00000
  Au4 Au 0.50000 0.00000 0.91036 1.00000
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