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In2Sb2Au3

Alexandria ALEX

Alex-ID: agm016245672 · Space group: C2/m (#12)

Basic Information

Formula
In2Sb2Au3
Alex-ID
agm016245672
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
173.73
ų
Cell a
7.0096
Å
Cell b
7.0096
Å
Cell c
6.9416
Å
α angle
58.97
°
β angle
121.03
°
γ angle
142.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Sb2Au3
In
2.00 · 28.6%
Sb
2.00 · 28.6%
Au
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-0.1449
eV/atom
Corrected total energy
-24.6301
eV
Raw total energy
-24.6301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2704
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_28_spg12

Decomposition

Sb2Au InAu

Computed at

2025-06-12 07:40:02

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: agm016245672).

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 agm016245672
data_agm016245672
_cell_length_a     7.00962
_cell_length_b     7.00962
_cell_length_c     6.94164
_cell_angle_alpha  58.96699
_cell_angle_beta   121.03301
_cell_angle_gamma  142.61684
_cell_volume       173.72734
_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 0.36799 0.63201 0.51887 1.00000
  In2 In 0.63201 0.36799 0.48113 1.00000
  Sb1 Sb 0.89520 0.10480 0.02907 1.00000
  Sb2 Sb 0.10480 0.89520 0.97093 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Au2 Au 0.73168 0.26832 0.21066 1.00000
  Au3 Au 0.26832 0.73168 0.78934 1.00000
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