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In(CuAu)2

Alexandria ALEX

Alex-ID: agm003388231 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
In(CuAu)2
Alex-ID
agm003388231
Elements
3
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
91.54
ų
Cell a
4.1636
Å
Cell b
4.1636
Å
Cell c
5.7234
Å
α angle
92.34
°
β angle
92.34
°
γ angle
112.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In(CuAu)2
In
1.00 · 20.0%
Cu
2.00 · 40.0%
Au
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1363
eV/atom
Formation energy
0.0428
eV/atom
Corrected total energy
-17.4302
eV
Raw total energy
-17.4302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0073
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_476_spg65

Decomposition

Cu2Au5 Cu InAu

Computed at

2022-02-19 16:13:21.418652

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: agm003388231).

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 agm003388231
data_agm003388231
_cell_length_a     4.16361
_cell_length_b     4.16359
_cell_length_c     5.72342
_cell_angle_alpha  92.33964
_cell_angle_beta   92.33980
_cell_angle_gamma  112.31161
_cell_volume       91.54355
_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 0.00000 0.00000 1.00000
  Cu1 Cu 0.17072 0.82927 0.50000 1.00000
  Cu2 Cu 0.82928 0.17073 0.50000 1.00000
  Au1 Au 0.52373 0.52373 0.25841 1.00000
  Au2 Au 0.47627 0.47627 0.74159 1.00000
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