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Sm2AlPd6

Alexandria ALEX

Alex-ID: agm005753674 · Space group: R-3m (#166)

Basic Information

Formula
Sm2AlPd6
Alex-ID
agm005753674
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
168.23
ų
Cell a
6.6539
Å
Cell b
6.6539
Å
Cell c
6.6539
Å
α angle
51.82
°
β angle
51.82
°
γ angle
51.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2AlPd6
Sm
2.00 · 22.2%
Al
1.00 · 11.1%
Pd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
-0.8582
eV/atom
Corrected total energy
-52.0736
eV
Raw total energy
-52.0736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3665
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_322_spg12

Decomposition

SmAl2Pd5 Sm4AlPd12 SmPd

Computed at

2023-07-06 10:49:10.453189

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: agm005753674).

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 agm005753674
data_agm005753674
_cell_length_a     6.65390
_cell_length_b     6.65390
_cell_length_c     6.65391
_cell_angle_alpha  51.81646
_cell_angle_beta   51.81645
_cell_angle_gamma  51.82507
_cell_volume       168.22644
_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 0.23162 0.23162 0.23133 1.00000
  Sm2 Sm 0.76838 0.76838 0.76867 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.22767 0.22767 0.74150 1.00000
  Pd2 Pd 0.22761 0.74095 0.22795 1.00000
  Pd3 Pd 0.77239 0.25905 0.77205 1.00000
  Pd4 Pd 0.74095 0.22761 0.22795 1.00000
  Pd5 Pd 0.25905 0.77239 0.77205 1.00000
  Pd6 Pd 0.77233 0.77233 0.25850 1.00000
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