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SmAl2Pd3

Alexandria ALEX

Alex-ID: agm035286771 · Space group: Cmmm (#65)

Basic Information

Formula
SmAl2Pd3
Alex-ID
agm035286771
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
108.65
ų
Cell a
5.3982
Å
Cell b
5.3982
Å
Cell c
4.3412
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmAl2Pd3
Sm
1.00 · 16.7%
Al
2.00 · 33.3%
Pd
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0416
eV/atom
Formation energy
-0.8599
eV/atom
Corrected total energy
-32.9528
eV
Raw total energy
-32.9528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4474
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_490_spg12

Decomposition

SmAlPd2 AlPd

Computed at

2024-09-13 13:54:15.711770

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: agm035286771).

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 agm035286771
data_agm035286771
_cell_length_a     5.39821
_cell_length_b     5.39821
_cell_length_c     4.34125
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.81166
_cell_volume       108.65119
_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 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.50000 0.00000 0.50000 1.00000
  Pd1 Pd 0.18698 0.81302 0.00000 1.00000
  Pd2 Pd 0.81302 0.18698 0.00000 1.00000
  Pd3 Pd 0.00000 0.00000 0.50000 1.00000
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