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SiNi5Pt

Alexandria ALEX

Alex-ID: agm005759112 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
SiNi5Pt
Alex-ID
agm005759112
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
88.42
ų
Cell a
4.2400
Å
Cell b
4.2400
Å
Cell c
5.1652
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiNi5Pt
Si
1.00 · 14.3%
Ni
5.00 · 71.4%
Pt
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1775
eV/atom
Formation energy
-0.1144
eV/atom
Corrected total energy
-41.2312
eV
Raw total energy
-41.2312
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
9.8997
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

ABC5_819_spg65

Decomposition

SiNi3 Ni3Pt SiPt2

Computed at

2023-07-15 03:21:29.558206

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: agm005759112).

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 agm005759112
data_agm005759112
_cell_length_a     4.24001
_cell_length_b     4.24001
_cell_length_c     5.16519
_cell_angle_alpha  90.00105
_cell_angle_beta   90.00108
_cell_angle_gamma  107.79539
_cell_volume       88.41546
_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 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.49999 0.99998 0.25791 1.00000
  Ni2 Ni 0.99998 0.50000 0.25791 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
  Ni4 Ni 0.00002 0.50001 0.74209 1.00000
  Ni5 Ni 0.50001 0.00002 0.74209 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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