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Sm(Al2Pd)2

Alexandria ALEX

Alex-ID: agm005961004 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Sm(Al2Pd)2
Alex-ID
agm005961004
Elements
3
Sites
28
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
500.59
ų
Cell a
4.3455
Å
Cell b
6.6214
Å
Cell c
17.3975
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(Al2Pd)2
Pd
8.00 · 28.6%
Al
16.00 · 57.1%
Sm
4.00 · 14.3%

Energy & Stability

Energy above hull
0.0231
eV/atom
Formation energy
-0.7570
eV/atom
Corrected total energy
-141.5607
eV
Raw total energy
-141.5607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
11.4545
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2480_spg62

Decomposition

Sm3Al7Pd2 SmAl3Pd2 Sm4(Al8Pd3)3

Computed at

2023-08-29 23:23:28

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: agm005961004).

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 agm005961004
data_agm005961004
_cell_length_a     4.34552
_cell_length_b     6.62142
_cell_length_c     17.39752
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       500.58810
_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
  Pd1 Pd 0.25000 0.75496 0.53762 1.00000
  Pd2 Pd 0.75000 0.24504 0.46238 1.00000
  Pd3 Pd 0.75000 0.25496 0.96238 1.00000
  Pd4 Pd 0.25000 0.74504 0.03762 1.00000
  Pd5 Pd 0.25000 0.97680 0.78429 1.00000
  Pd6 Pd 0.75000 0.02320 0.21571 1.00000
  Pd7 Pd 0.75000 0.47680 0.71571 1.00000
  Pd8 Pd 0.25000 0.52320 0.28429 1.00000
  Al1 Al 0.25000 0.27743 0.69333 1.00000
  Al2 Al 0.75000 0.72257 0.30667 1.00000
  Al3 Al 0.75000 0.77743 0.80667 1.00000
  Al4 Al 0.25000 0.22257 0.19333 1.00000
  Al5 Al 0.25000 0.68075 0.68664 1.00000
  Al6 Al 0.75000 0.31925 0.31336 1.00000
  Al7 Al 0.75000 0.18075 0.81336 1.00000
  Al8 Al 0.25000 0.81925 0.18664 1.00000
  Al9 Al 0.25000 0.17079 0.53559 1.00000
  Al10 Al 0.75000 0.82921 0.46441 1.00000
  Al11 Al 0.75000 0.67079 0.96441 1.00000
  Al12 Al 0.25000 0.32921 0.03559 1.00000
  Al13 Al 0.25000 0.49381 0.42876 1.00000
  Al14 Al 0.75000 0.50619 0.57124 1.00000
  Al15 Al 0.75000 0.99381 0.07124 1.00000
  Al16 Al 0.25000 0.00619 0.92876 1.00000
  Sm1 Sm 0.75000 0.99014 0.63859 1.00000
  Sm2 Sm 0.25000 0.00986 0.36141 1.00000
  Sm3 Sm 0.25000 0.49014 0.86141 1.00000
  Sm4 Sm 0.75000 0.50986 0.13859 1.00000
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