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In2Ni3Au2

Alexandria ALEX

Alex-ID: agm005558554 · Space group: R-3m (#166)

Basic Information

Formula
In2Ni3Au2
Alex-ID
agm005558554
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
114.27
ų
Cell a
4.3906
Å
Cell b
4.3914
Å
Cell c
7.2942
Å
α angle
89.87
°
β angle
107.81
°
γ angle
119.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Ni3Au2
In
2.00 · 28.6%
Ni
3.00 · 42.9%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0776
eV/atom
Formation energy
-0.0384
eV/atom
Corrected total energy
-29.7145
eV
Raw total energy
-29.7145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0463
eV
DOS at Fermi level
3.9765
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_273_spg166

Decomposition

Ni InAu

Computed at

2023-06-09 11:54:10.914050

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: agm005558554).

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 agm005558554
data_agm005558554
_cell_length_a     4.39056
_cell_length_b     4.39142
_cell_length_c     7.29423
_cell_angle_alpha  89.87075
_cell_angle_beta   107.80523
_cell_angle_gamma  119.80241
_cell_volume       114.26929
_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 0.78030 0.39119 0.17128 1.00000
  In2 In 0.21970 0.60881 0.82872 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.52088 0.25872 0.77912 1.00000
  Ni3 Ni 0.47912 0.74128 0.22088 1.00000
  Au1 Au 0.26009 0.13114 0.39152 1.00000
  Au2 Au 0.73991 0.86886 0.60848 1.00000
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