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SmNiPd

Alexandria ALEX

Alex-ID: agm005696692 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
SmNiPd
Alex-ID
agm005696692
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
107.04
ų
Cell a
5.2361
Å
Cell b
5.3147
Å
Cell c
5.3147
Å
α angle
62.25
°
β angle
60.49
°
γ angle
60.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmNiPd
Sm
2.00 · 33.3%
Ni
2.00 · 33.3%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0625
eV/atom
Formation energy
-0.5679
eV/atom
Corrected total energy
-34.8080
eV
Raw total energy
-34.8080
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
2.5170
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Sm3Pd4 Sm2Ni7 Sm3Pd5

Computed at

2023-06-17 22:37:47.784111

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: agm005696692).

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 agm005696692
data_agm005696692
_cell_length_a     5.23614
_cell_length_b     5.31467
_cell_length_c     5.31466
_cell_angle_alpha  62.24697
_cell_angle_beta   60.48757
_cell_angle_gamma  60.48756
_cell_volume       107.04269
_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
  Sm1 Sm 0.88119 0.36881 0.36881 1.00000
  Sm2 Sm 0.11881 0.63119 0.63119 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.50000 0.00000 0.50000 1.00000
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