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In(CuNi4)2

Alexandria ALEX

Alex-ID: agm005990047 · Space group: Immm (#71)

Basic Information

Formula
In(CuNi4)2
Alex-ID
agm005990047
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
136.04
ų
Cell a
3.8735
Å
Cell b
6.2168
Å
Cell c
6.7326
Å
α angle
117.50
°
β angle
106.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In(CuNi4)2
In
1.00 · 9.1%
Cu
2.00 · 18.2%
Ni
8.00 · 72.7%

Energy & Stability

Energy above hull
0.2089
eV/atom
Formation energy
0.1790
eV/atom
Corrected total energy
-55.3912
eV
Raw total energy
-55.3912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
16.2466
Total magnetisation
2.8104
μB

Additional Information

Prototype ID

AB2C8_743_spg71

Decomposition

Ni Cu InNi

Computed at

2023-09-27 21:58:45

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: agm005990047).

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 agm005990047
data_agm005990047
_cell_length_a     3.87354
_cell_length_b     6.21685
_cell_length_c     6.73264
_cell_angle_alpha  117.49631
_cell_angle_beta   106.71845
_cell_angle_gamma  90.00000
_cell_volume       136.04311
_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 0.50000 0.00000 0.00000 1.00000
  Cu1 Cu 0.19075 0.69075 0.38150 1.00000
  Cu2 Cu 0.80925 0.30925 0.61850 1.00000
  Ni1 Ni 0.66179 0.87721 0.32358 1.00000
  Ni2 Ni 0.33821 0.55364 0.67643 1.00000
  Ni3 Ni 0.15815 0.15815 0.31629 1.00000
  Ni4 Ni 1.00000 0.30108 1.00000 1.00000
  Ni5 Ni 0.84185 0.84185 0.68371 1.00000
  Ni6 Ni 0.66179 0.44636 0.32357 1.00000
  Ni7 Ni 0.33821 0.12279 0.67642 1.00000
  Ni8 Ni 0.00000 0.69892 0.00000 1.00000
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