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Si2Ni3Pd

Alexandria ALEX

Alex-ID: agm017229593 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula
Si2Ni3Pd
Alex-ID
agm017229593
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
145.78
ų
Cell a
3.5102
Å
Cell b
6.0001
Å
Cell c
6.9215
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2Ni3Pd
Si
4.00 · 33.3%
Ni
6.00 · 50.0%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0357
eV/atom
Formation energy
-0.5668
eV/atom
Corrected total energy
-73.5826
eV
Raw total energy
-73.5826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0706
eV
DOS at Fermi level
1.6433
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2076_spg26

Decomposition

SiNiPd SiNi2

Computed at

2025-04-15 09:36:48

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: agm017229593).

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 agm017229593
data_agm017229593
_cell_length_a     3.51023
_cell_length_b     6.00006
_cell_length_c     6.92152
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       145.77838
_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 0.76218 0.11259 1.00000
  Si2 Si 0.50000 0.26218 0.88741 1.00000
  Si3 Si 0.00000 0.24142 0.37533 1.00000
  Si4 Si 0.00000 0.74142 0.62467 1.00000
  Ni1 Ni 0.00000 0.45974 0.08108 1.00000
  Ni2 Ni 0.00000 0.95974 0.91892 1.00000
  Ni3 Ni 0.50000 0.63615 0.81533 1.00000
  Ni4 Ni 0.50000 0.13615 0.18467 1.00000
  Ni5 Ni 0.00000 0.36376 0.69168 1.00000
  Ni6 Ni 0.00000 0.86376 0.30832 1.00000
  Pd1 Pd 0.50000 0.53583 0.40916 1.00000
  Pd2 Pd 0.50000 0.03583 0.59084 1.00000
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