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Ni3(SI)2

Alexandria ALEX

Alex-ID: agm070915099 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Ni3(SI)2
Alex-ID
agm070915099
Elements
3
Sites
28
Space group
P4_332 (#212)
Crystal system
cubic
Volume
691.20
ų
Cell a
8.8417
Å
Cell b
8.8417
Å
Cell c
8.8417
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni3(SI)2
Ni
12.00 · 42.9%
S
8.00 · 28.6%
I
8.00 · 28.6%

Energy & Stability

Energy above hull
0.1847
eV/atom
Formation energy
-0.2687
eV/atom
Corrected total energy
-122.3519
eV
Raw total energy
-117.0442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
27.4337
Total magnetisation
3.0842
μB

Additional Information

Prototype ID

A2B2C3_3397_spg212

Decomposition

Ni3S2 I

Computed at

2024-08-07 07:25:55.782442

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: agm070915099).

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 agm070915099
data_agm070915099
_cell_length_a     8.84167
_cell_length_b     8.84167
_cell_length_c     8.84167
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       691.19970
_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
  Ni1 Ni 0.62500 0.25892 0.99108 1.00000
  Ni2 Ni 0.87500 0.74108 0.49108 1.00000
  Ni3 Ni 0.37500 0.75892 0.50892 1.00000
  Ni4 Ni 0.12500 0.24108 0.00892 1.00000
  Ni5 Ni 0.99108 0.62500 0.25892 1.00000
  Ni6 Ni 0.49108 0.87500 0.74108 1.00000
  Ni7 Ni 0.50892 0.37500 0.75892 1.00000
  Ni8 Ni 0.00892 0.12500 0.24108 1.00000
  Ni9 Ni 0.25892 0.99108 0.62500 1.00000
  Ni10 Ni 0.74108 0.49108 0.87500 1.00000
  Ni11 Ni 0.75892 0.50892 0.37500 1.00000
  Ni12 Ni 0.24108 0.00892 0.12500 1.00000
  S1 S 0.02022 0.02022 0.02022 1.00000
  S2 S 0.47978 0.97978 0.52022 1.00000
  S3 S 0.97978 0.52022 0.47978 1.00000
  S4 S 0.52022 0.47978 0.97978 1.00000
  S5 S 0.27022 0.77022 0.72978 1.00000
  S6 S 0.22978 0.22978 0.22978 1.00000
  S7 S 0.77022 0.72978 0.27022 1.00000
  S8 S 0.72978 0.27022 0.77022 1.00000
  I1 I 0.75844 0.75844 0.75844 1.00000
  I2 I 0.74156 0.24156 0.25844 1.00000
  I3 I 0.24156 0.25844 0.74156 1.00000
  I4 I 0.25844 0.74156 0.24156 1.00000
  I5 I 0.00844 0.50844 0.99156 1.00000
  I6 I 0.49156 0.49156 0.49156 1.00000
  I7 I 0.50844 0.99156 0.00844 1.00000
  I8 I 0.99156 0.00844 0.50844 1.00000
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