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Sm3(AgPd)2

Alexandria ALEX

Alex-ID: agm005558445 · Space group: Cmmm (#65)

Basic Information

Formula
Sm3(AgPd)2
Alex-ID
agm005558445
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
166.83
ų
Cell a
4.0452
Å
Cell b
3.7868
Å
Cell c
11.0772
Å
α angle
90.00
°
β angle
79.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3(AgPd)2
Sm
3.00 · 42.9%
Ag
2.00 · 28.6%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0718
eV/atom
Formation energy
-0.5289
eV/atom
Corrected total energy
-33.9610
eV
Raw total energy
-33.9610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9253
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_150_spg65

Decomposition

SmAg2 SmPd

Computed at

2023-06-09 13:37:22.645190

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: agm005558445).

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 agm005558445
data_agm005558445
_cell_length_a     4.04521
_cell_length_b     3.78680
_cell_length_c     11.07725
_cell_angle_alpha  90.00000
_cell_angle_beta   79.47930
_cell_angle_gamma  90.00000
_cell_volume       166.83331
_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 0.83267 0.00000 0.33466 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Sm3 Sm 0.16733 0.00000 0.66534 1.00000
  Ag1 Ag 0.57504 0.50000 0.84992 1.00000
  Ag2 Ag 0.42496 0.50000 0.15008 1.00000
  Pd1 Pd 0.70782 0.50000 0.58437 1.00000
  Pd2 Pd 0.29218 0.50000 0.41563 1.00000
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