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SrNiPd

Alexandria ALEX

Alex-ID: agm002295960 · Space group: P-62m (#189)

Basic Information

Formula
SrNiPd
Alex-ID
agm002295960
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
188.47
ų
Cell a
4.3584
Å
Cell b
7.0663
Å
Cell c
7.0663
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrNiPd
Sr
3.00 · 33.3%
Pd
3.00 · 33.3%
Ni
3.00 · 33.3%

Energy & Stability

Energy above hull
0.2334
eV/atom
Formation energy
-0.1680
eV/atom
Corrected total energy
-39.5110
eV
Raw total energy
-39.5110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
11.0819
Total magnetisation
1.0690
μB

Additional Information

Prototype ID

ABC_250_spg189

Decomposition

Ni SrPd

Computed at

2018-10-03 16:50:53

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: agm002295960).

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 agm002295960
data_agm002295960
_cell_length_a     4.35839
_cell_length_b     7.06626
_cell_length_c     7.06626
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       188.46729
_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
  Sr1 Sr 0.00000 1.00000 0.58792 1.00000
  Sr2 Sr 0.00000 0.58792 1.00000 1.00000
  Sr3 Sr 0.00000 0.41208 0.41208 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.33333 0.66667 1.00000
  Pd3 Pd 0.50000 0.66667 0.33333 1.00000
  Ni1 Ni 0.50000 0.79387 0.79387 1.00000
  Ni2 Ni 0.50000 0.20613 0.00000 1.00000
  Ni3 Ni 0.50000 0.00000 0.20613 1.00000
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