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SiNi4Mo

Alexandria ALEX

Alex-ID: agm005462707 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
SiNi4Mo
Alex-ID
agm005462707
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
71.81
ų
Cell a
4.6655
Å
Cell b
4.6655
Å
Cell c
4.6655
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiNi4Mo
Si
1.00 · 16.7%
Ni
4.00 · 66.7%
Mo
1.00 · 16.7%

Energy & Stability

Energy above hull
0.3785
eV/atom
Formation energy
0.0389
eV/atom
Corrected total energy
-39.1564
eV
Raw total energy
-39.1564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8797
Total magnetisation
1.6973
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

SiNi3Mo2 SiNi3 Ni3Mo

Computed at

2023-03-21 23:08:39.645347

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: agm005462707).

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 agm005462707
data_agm005462707
_cell_length_a     4.66554
_cell_length_b     4.66554
_cell_length_c     4.66554
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       71.81104
_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
  Si1 Si 0.75000 0.75000 0.75000 1.00000
  Ni1 Ni 0.87553 0.37482 0.37482 1.00000
  Ni2 Ni 0.37482 0.37482 0.87553 1.00000
  Ni3 Ni 0.37482 0.87553 0.37482 1.00000
  Ni4 Ni 0.37482 0.37482 0.37482 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
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