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In5Ni3

Alexandria ALEX

Alex-ID: agm101007616 · Space group: P1 (#1)

Basic Information

Formula
In5Ni3
Alex-ID
agm101007616
Elements
2
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
300.84
ų
Cell a
5.3195
Å
Cell b
5.9997
Å
Cell c
11.4236
Å
α angle
81.99
°
β angle
92.59
°
γ angle
123.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In5Ni3
In
10.00 · 62.5%
Ni
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0954
eV/atom
Formation energy
-0.0354
eV/atom
Corrected total energy
-62.9657
eV
Raw total energy
-62.9657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0754
eV
DOS at Fermi level
8.4996
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_1854_spg1

Decomposition

In3Ni2 In

Computed at

2025-04-06 19:41:07

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: agm101007616).

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 agm101007616
data_agm101007616
_cell_length_a     5.31953
_cell_length_b     5.99968
_cell_length_c     11.42358
_cell_angle_alpha  81.98556
_cell_angle_beta   92.59215
_cell_angle_gamma  123.49929
_cell_volume       300.83647
_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 0.89840 0.64668 0.96994 1.00000
  In2 In 0.31052 0.70044 0.47940 1.00000
  In3 In 0.56000 0.93771 0.08930 1.00000
  In4 In 0.43336 0.25042 0.49782 1.00000
  In5 In 0.42069 0.14285 0.84260 1.00000
  In6 In 0.01391 0.57720 0.71519 1.00000
  In7 In 0.83657 0.99627 0.69032 1.00000
  In8 In 0.89465 0.08032 0.32845 1.00000
  In9 In 0.27298 0.31351 0.08839 1.00000
  In10 In 0.90101 0.58795 0.25088 1.00000
  Ni1 Ni 0.40525 0.57185 0.28454 1.00000
  Ni2 Ni 0.42417 0.69113 0.88853 1.00000
  Ni3 Ni 0.42398 0.47927 0.67867 1.00000
  Ni4 Ni 0.39027 0.07404 0.28383 1.00000
  Ni5 Ni 0.95187 0.19024 0.89434 1.00000
  Ni6 Ni 0.86237 0.76012 0.51781 1.00000
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