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In2Cu3Ni2

Alexandria ALEX

Alex-ID: agm009095686 · Space group: Cmmm (#65)

Basic Information

Formula
In2Cu3Ni2
Alex-ID
agm009095686
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
101.36
ų
Cell a
9.2437
Å
Cell b
9.2437
Å
Cell c
2.8232
Å
α angle
90.00
°
β angle
90.00
°
γ angle
155.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Cu3Ni2
In
2.00 · 28.6%
Cu
3.00 · 42.9%
Ni
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1813
eV/atom
Formation energy
0.0873
eV/atom
Corrected total energy
-28.9758
eV
Raw total energy
-28.9758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7850
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_6_spg65

Decomposition

Cu InNi

Computed at

2024-06-24 11:39:59.332508

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: agm009095686).

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 agm009095686
data_agm009095686
_cell_length_a     9.24369
_cell_length_b     9.24369
_cell_length_c     2.82318
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  155.15317
_cell_volume       101.36316
_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 0.15310 0.84690 0.50000 1.00000
  In2 In 0.84690 0.15310 0.50000 1.00000
  Cu1 Cu 0.43276 0.56724 0.00000 1.00000
  Cu2 Cu 0.56724 0.43276 0.00000 1.00000
  Cu3 Cu 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.28962 0.71038 0.00000 1.00000
  Ni2 Ni 0.71038 0.28962 0.00000 1.00000
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