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SmY2Pd3

Alexandria ALEX

Alex-ID: agm005709604 · Space group: Cmmm (#65)

Basic Information

Formula
SmY2Pd3
Alex-ID
agm005709604
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
265.76
ų
Cell a
3.4624
Å
Cell b
5.0538
Å
Cell c
15.1876
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmY2Pd3
Sm
2.00 · 16.7%
Y
4.00 · 33.3%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0427
eV/atom
Formation energy
-0.8474
eV/atom
Corrected total energy
-76.6252
eV
Raw total energy
-76.6252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9384
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_855_spg65

Decomposition

YPd SmPd

Computed at

2023-08-25 08:23:33.881530

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: agm005709604).

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 agm005709604
data_agm005709604
_cell_length_a     3.46238
_cell_length_b     5.05380
_cell_length_c     15.18759
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       265.75568
_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 0.99894 0.50000 0.50000 1.00000
  Sm2 Sm 0.00106 0.00000 0.00000 1.00000
  Y1 Y 0.99970 0.00000 0.66729 1.00000
  Y2 Y 0.99970 0.00000 0.33271 1.00000
  Y3 Y 0.00030 0.50000 0.16729 1.00000
  Y4 Y 0.00030 0.50000 0.83271 1.00000
  Pd1 Pd 0.49972 0.50000 0.67051 1.00000
  Pd2 Pd 0.49898 0.00000 0.50000 1.00000
  Pd3 Pd 0.49972 0.50000 0.32949 1.00000
  Pd4 Pd 0.50028 0.00000 0.17051 1.00000
  Pd5 Pd 0.50102 0.50000 0.00000 1.00000
  Pd6 Pd 0.50028 0.00000 0.82949 1.00000
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