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InSiNi6

Alexandria ALEX

Alex-ID: agm003240367 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
InSiNi6
Alex-ID
agm003240367
Elements
3
Sites
32
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
382.00
ų
Cell a
6.2905
Å
Cell b
6.2905
Å
Cell c
10.3343
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InSiNi6
In
4.00 · 12.5%
Ni
24.00 · 75.0%
Si
4.00 · 12.5%

Energy & Stability

Energy above hull
0.0475
eV/atom
Formation energy
-0.2211
eV/atom
Corrected total energy
-178.6600
eV
Raw total energy
-178.6600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
36.9722
Total magnetisation
2.2988
μB

Additional Information

Prototype ID

ABC6_123_spg65

Decomposition

SiNi3 Ni InNi

Computed at

2021-12-16 22:40:46.355086

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: agm003240367).

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 agm003240367
data_agm003240367
_cell_length_a     6.29046
_cell_length_b     6.29046
_cell_length_c     10.33426
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.90634
_cell_volume       382.00415
_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 0.25949 0.74051 0.74998 1.00000
  In2 In 0.74051 0.25949 0.74998 1.00000
  In3 In 0.50000 0.50000 0.49893 1.00000
  In4 In 0.50000 0.50000 0.00102 1.00000
  Ni1 Ni 0.24812 0.75188 0.48457 1.00000
  Ni2 Ni 0.89067 0.64695 0.61468 1.00000
  Ni3 Ni 0.10933 0.35305 0.61468 1.00000
  Ni4 Ni 0.75188 0.24812 0.48457 1.00000
  Ni5 Ni 0.35305 0.10933 0.61468 1.00000
  Ni6 Ni 0.64695 0.89067 0.61468 1.00000
  Ni7 Ni 0.50000 0.50000 0.24998 1.00000
  Ni8 Ni 0.11142 0.36679 0.36759 1.00000
  Ni9 Ni 0.36679 0.11142 0.36759 1.00000
  Ni10 Ni 0.24812 0.75188 0.01539 1.00000
  Ni11 Ni 0.88857 0.63320 0.13236 1.00000
  Ni12 Ni 0.11143 0.36680 0.13236 1.00000
  Ni13 Ni 0.75188 0.24812 0.01539 1.00000
  Ni14 Ni 0.36680 0.11143 0.13236 1.00000
  Ni15 Ni 0.63320 0.88857 0.13236 1.00000
  Ni16 Ni 0.50000 0.50000 0.74998 1.00000
  Ni17 Ni 0.10932 0.35304 0.88528 1.00000
  Ni18 Ni 0.35304 0.10932 0.88528 1.00000
  Ni19 Ni 0.00000 0.00000 0.24997 1.00000
  Ni20 Ni 0.63321 0.88858 0.36759 1.00000
  Ni21 Ni 0.88858 0.63321 0.36759 1.00000
  Ni22 Ni 0.00000 0.00000 0.74997 1.00000
  Ni23 Ni 0.64696 0.89068 0.88528 1.00000
  Ni24 Ni 0.89068 0.64696 0.88528 1.00000
  Si1 Si 0.25896 0.74104 0.24998 1.00000
  Si2 Si 0.74104 0.25896 0.24998 1.00000
  Si3 Si 0.00000 0.00000 0.49416 1.00000
  Si4 Si 0.00000 0.00000 0.00580 1.00000
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