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In5Ni4

Alexandria ALEX

Alex-ID: agm010137445 · Space group: Fmmm (#69)

Basic Information

Formula
In5Ni4
Alex-ID
agm010137445
Elements
2
Sites
18
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
324.38
ų
Cell a
14.1147
Å
Cell b
13.6294
Å
Cell c
5.2683
Å
α angle
84.29
°
β angle
73.91
°
γ angle
21.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In5Ni4
In
10.00 · 55.6%
Ni
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-0.1395
eV/atom
Corrected total energy
-76.4782
eV
Raw total energy
-76.4782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
7.9411
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_36_spg69

Decomposition

In3Ni2 InNi

Computed at

2024-03-07 08:34:58.435462

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: agm010137445).

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 agm010137445
data_agm010137445
_cell_length_a     14.11465
_cell_length_b     13.62942
_cell_length_c     5.26830
_cell_angle_alpha  84.28812
_cell_angle_beta   73.91006
_cell_angle_gamma  21.80181
_cell_volume       324.38130
_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 0.16619 0.83381 0.16619 1.00000
  In2 In 0.83381 0.16619 0.83381 1.00000
  In3 In 0.58137 0.58137 0.41863 1.00000
  In4 In 0.41863 0.41863 0.58137 1.00000
  In5 In 0.72295 0.72295 0.27705 1.00000
  In6 In 0.27705 0.27705 0.72295 1.00000
  In7 In 0.00578 0.66607 0.33393 1.00000
  In8 In 0.66607 0.00578 0.99422 1.00000
  In9 In 0.99422 0.33393 0.66607 1.00000
  In10 In 0.33393 0.99422 0.00578 1.00000
  Ni1 Ni 0.75000 0.75000 0.75000 1.00000
  Ni2 Ni 0.25000 0.25000 0.25000 1.00000
  Ni3 Ni 0.91703 0.91703 0.08297 1.00000
  Ni4 Ni 0.08297 0.08297 0.91703 1.00000
  Ni5 Ni 0.91877 0.91877 0.58123 1.00000
  Ni6 Ni 0.58123 0.58123 0.91877 1.00000
  Ni7 Ni 0.08123 0.08123 0.41877 1.00000
  Ni8 Ni 0.41877 0.41877 0.08123 1.00000
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