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In4Cu2Au

Alexandria ALEX

Alex-ID: agm002268151 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
In4Cu2Au
Alex-ID
agm002268151
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
150.85
ų
Cell a
4.3871
Å
Cell b
4.3871
Å
Cell c
9.4154
Å
α angle
75.96
°
β angle
75.96
°
γ angle
60.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In4Cu2Au
Au
1.00 · 14.3%
Cu
2.00 · 28.6%
In
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0707
eV/atom
Formation energy
-0.0206
eV/atom
Corrected total energy
-22.8201
eV
Raw total energy
-22.8201
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8591
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_152_spg166

Decomposition

In2Au In Cu

Computed at

2018-12-26 01:02:00

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: agm002268151).

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 agm002268151
data_agm002268151
_cell_length_a     4.38711
_cell_length_b     4.38711
_cell_length_c     9.41540
_cell_angle_alpha  75.95639
_cell_angle_beta   75.95640
_cell_angle_gamma  60.13472
_cell_volume       150.84600
_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
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.59653 0.59653 0.20791 1.00000
  Cu2 Cu 0.40347 0.40347 0.79209 1.00000
  In1 In 0.70067 0.70067 0.90050 1.00000
  In2 In 0.88653 0.88653 0.34002 1.00000
  In3 In 0.29933 0.29933 0.09950 1.00000
  In4 In 0.11347 0.11347 0.65998 1.00000
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