Navigation

HEAS Data Platform · Materials Science Database

Sm2Ag3Pd2

Alexandria ALEX

Alex-ID: agm009237366 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Ag3Pd2
Alex-ID
agm009237366
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
148.87
ų
Cell a
5.4226
Å
Cell b
5.4226
Å
Cell c
7.1914
Å
α angle
72.46
°
β angle
107.54
°
γ angle
131.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Ag3Pd2
Sm
2.00 · 28.6%
Ag
3.00 · 42.9%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0260
eV/atom
Formation energy
-0.4983
eV/atom
Corrected total energy
-31.8743
eV
Raw total energy
-31.8743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6329
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_103_spg12

Decomposition

SmAgPd Sm14Ag51 Sm2AgPd5

Computed at

2025-05-07 18:56:44

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: agm009237366).

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 agm009237366
data_agm009237366
_cell_length_a     5.42262
_cell_length_b     5.42262
_cell_length_c     7.19142
_cell_angle_alpha  72.45967
_cell_angle_beta   107.54033
_cell_angle_gamma  131.77076
_cell_volume       148.86635
_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 0.86781 0.13219 0.73083 1.00000
  Sm2 Sm 0.13219 0.86781 0.26917 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Ag2 Ag 0.62442 0.37558 0.93511 1.00000
  Ag3 Ag 0.37558 0.62442 0.06489 1.00000
  Pd1 Pd 0.84247 0.15753 0.30642 1.00000
  Pd2 Pd 0.15753 0.84247 0.69358 1.00000
Get direct link