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Sm2Ag4Pd3

Alexandria ALEX

Alex-ID: agm005654476 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Ag4Pd3
Alex-ID
agm005654476
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
176.11
ų
Cell a
4.2825
Å
Cell b
5.4629
Å
Cell c
8.5532
Å
α angle
76.40
°
β angle
75.50
°
γ angle
66.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Ag4Pd3
Sm
2.00 · 22.2%
Ag
4.00 · 44.4%
Pd
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0747
eV/atom
Formation energy
-0.4271
eV/atom
Corrected total energy
-40.2741
eV
Raw total energy
-40.2741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1303
eV
DOS at Fermi level
4.2357
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1067_spg12

Decomposition

Sm14Ag51 Sm2AgPd5 Ag

Computed at

2023-06-27 21:11:49.267999

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: agm005654476).

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 agm005654476
data_agm005654476
_cell_length_a     4.28253
_cell_length_b     5.46292
_cell_length_c     8.55318
_cell_angle_alpha  76.40477
_cell_angle_beta   75.50193
_cell_angle_gamma  66.92329
_cell_volume       176.10951
_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 0.32989 0.10485 0.23537 1.00000
  Sm2 Sm 0.67011 0.89515 0.76463 1.00000
  Ag1 Ag 0.66837 0.55204 0.11123 1.00000
  Ag2 Ag 0.00388 0.33253 0.65971 1.00000
  Ag3 Ag 0.99612 0.66747 0.34029 1.00000
  Ag4 Ag 0.33163 0.44796 0.88877 1.00000
  Pd1 Pd 0.34376 0.75793 0.55455 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  Pd3 Pd 0.65624 0.24207 0.44545 1.00000
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