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Sm2Al5Ag2Pd

Alexandria ALEX

Alex-ID: agm005139891 · Space group: P4/mbm (#127)

Basic Information

Formula
Sm2Al5Ag2Pd
Alex-ID
agm005139891
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
394.82
ų
Cell a
3.9499
Å
Cell b
9.9979
Å
Cell c
9.9979
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Al5Ag2Pd
Sm
4.00 · 20.0%
Al
10.00 · 50.0%
Ag
4.00 · 20.0%
Pd
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1349
eV/atom
Formation energy
-0.4001
eV/atom
Corrected total energy
-86.1421
eV
Raw total energy
-86.1421
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0442
eV
DOS at Fermi level
3.1808
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Sm2(AlAg)5 Sm14Ag51 SmAl3Pd2 Sm3Al7Ag2

Computed at

2022-07-14 11:25:08.566780

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: agm005139891).

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 agm005139891
data_agm005139891
_cell_length_a     3.94986
_cell_length_b     9.99789
_cell_length_c     9.99789
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       394.81923
_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 0.00000 0.68443 0.18443 1.00000
  Sm2 Sm 0.00000 0.31557 0.81557 1.00000
  Sm3 Sm 0.00000 0.18443 0.31557 1.00000
  Sm4 Sm 0.00000 0.81557 0.68443 1.00000
  Al1 Al 0.50000 0.18982 0.04651 1.00000
  Al2 Al 0.50000 0.81018 0.95349 1.00000
  Al3 Al 0.50000 0.04651 0.81018 1.00000
  Al4 Al 0.50000 0.68982 0.45349 1.00000
  Al5 Al 0.50000 0.95349 0.18982 1.00000
  Al6 Al 0.50000 0.31018 0.54651 1.00000
  Al7 Al 0.50000 0.54651 0.68982 1.00000
  Al8 Al 0.50000 0.45349 0.31018 1.00000
  Al9 Al 0.50000 0.50000 0.00000 1.00000
  Al10 Al 0.50000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.11499 0.61499 1.00000
  Ag2 Ag 0.00000 0.88501 0.38501 1.00000
  Ag3 Ag 0.00000 0.61499 0.88501 1.00000
  Ag4 Ag 0.00000 0.38501 0.11499 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.50000 1.00000
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