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In2As2Au3

Alexandria ALEX

Alex-ID: agm010023675 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
In2As2Au3
Alex-ID
agm010023675
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
168.83
ų
Cell a
3.9869
Å
Cell b
6.7483
Å
Cell c
6.3864
Å
α angle
79.30
°
β angle
90.37
°
γ angle
89.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2As2Au3
In
2.00 · 28.6%
As
2.00 · 28.6%
Au
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0825
eV/atom
Formation energy
-0.0530
eV/atom
Corrected total energy
-25.0413
eV
Raw total energy
-25.0413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8058
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_201_spg12

Decomposition

In3Au10 InAs As2Au

Computed at

2024-03-22 07:17:00.023463

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: agm010023675).

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 agm010023675
data_agm010023675
_cell_length_a     3.98688
_cell_length_b     6.74834
_cell_length_c     6.38643
_cell_angle_alpha  79.29901
_cell_angle_beta   90.37087
_cell_angle_gamma  89.81762
_cell_volume       168.83255
_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 0.99529 0.56438 0.21300 1.00000
  In2 In 0.00471 0.43562 0.78700 1.00000
  As1 As 0.49782 0.97782 0.75394 1.00000
  As2 As 0.50218 0.02218 0.24606 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.49894 0.69341 0.53646 1.00000
  Au3 Au 0.50106 0.30659 0.46354 1.00000
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