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NiSnPd5

Alexandria ALEX

Alex-ID: agm003759405 · Space group: C2/c (#15)

Basic Information

Formula
NiSnPd5
Alex-ID
agm003759405
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
233.44
ų
Cell a
7.5638
Å
Cell b
7.5638
Å
Cell c
7.9733
Å
α angle
47.63
°
β angle
47.63
°
γ angle
74.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiSnPd5
Ni
2.00 · 14.3%
Sn
2.00 · 14.3%
Pd
10.00 · 71.4%

Energy & Stability

Energy above hull
0.2484
eV/atom
Formation energy
-0.0554
eV/atom
Corrected total energy
-72.2775
eV
Raw total energy
-72.2775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
13.3413
Total magnetisation
2.2649
μB

Additional Information

Prototype ID

ABC5_362_spg15

Decomposition

SnPd5 Ni

Computed at

2022-04-19 19:31:50.832290

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: agm003759405).

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 agm003759405
data_agm003759405
_cell_length_a     7.56382
_cell_length_b     7.56382
_cell_length_c     7.97335
_cell_angle_alpha  47.62651
_cell_angle_beta   47.62651
_cell_angle_gamma  74.66328
_cell_volume       233.43704
_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 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.55838 0.44162 0.25000 1.00000
  Sn2 Sn 0.44162 0.55838 0.75000 1.00000
  Pd1 Pd 0.68021 0.89762 0.01320 1.00000
  Pd2 Pd 0.20222 0.54201 0.61488 1.00000
  Pd3 Pd 0.89762 0.68021 0.51320 1.00000
  Pd4 Pd 0.83740 0.16260 0.25000 1.00000
  Pd5 Pd 0.45799 0.79778 0.88512 1.00000
  Pd6 Pd 0.54201 0.20222 0.11488 1.00000
  Pd7 Pd 0.16260 0.83740 0.75000 1.00000
  Pd8 Pd 0.10238 0.31979 0.48680 1.00000
  Pd9 Pd 0.79778 0.45799 0.38512 1.00000
  Pd10 Pd 0.31979 0.10238 0.98680 1.00000
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