Sm3Si2Pd

Alexandria ALEX

Alex-ID: agm005674232 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula

Sm3Si2Pd

Alex-ID

agm005674232

Elements

Sites

Space group

Pnma (#62)

Crystal system

orthorhombic

Volume

583.91

Å³

Cell a

4.3125

Cell b

11.5717

Cell c

11.7008

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sm3Si2Pd

12.00 · 50.0%

8.00 · 33.3%

4.00 · 16.7%

Energy & Stability

Energy above hull

0.0428

eV/atom

Formation energy

-0.7673

eV/atom

Corrected total energy

-139.2538

Raw total energy

-139.2538

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0114

DOS at Fermi level

18.0669

Total magnetisation

2.0348

μB

Additional Information

Prototype ID

AB2C3_2603_spg62

Decomposition

SmSi SmPd

Computed at

2023-08-24 22:55:18.053589

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: agm005674232).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005674232
data_agm005674232
_cell_length_a     4.31252
_cell_length_b     11.57174
_cell_length_c     11.70077
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       583.90798
_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 0.25000 0.37491 0.05552 1.00000
  Sm2 Sm 0.75000 0.62509 0.94448 1.00000
  Sm3 Sm 0.75000 0.87491 0.44448 1.00000
  Sm4 Sm 0.25000 0.12509 0.55552 1.00000
  Sm5 Sm 0.25000 0.69218 0.21041 1.00000
  Sm6 Sm 0.75000 0.30782 0.78959 1.00000
  Sm7 Sm 0.75000 0.19218 0.28959 1.00000
  Sm8 Sm 0.25000 0.80782 0.71041 1.00000
  Sm9 Sm 0.25000 0.43873 0.37845 1.00000
  Sm10 Sm 0.75000 0.56127 0.62155 1.00000
  Sm11 Sm 0.75000 0.93873 0.12155 1.00000
  Sm12 Sm 0.25000 0.06127 0.87845 1.00000
  Si1 Si 0.25000 0.68743 0.48014 1.00000
  Si2 Si 0.75000 0.31257 0.51986 1.00000
  Si3 Si 0.75000 0.18743 0.01986 1.00000
  Si4 Si 0.25000 0.81257 0.98014 1.00000
  Si5 Si 0.25000 0.00137 0.30972 1.00000
  Si6 Si 0.75000 0.99863 0.69028 1.00000
  Si7 Si 0.75000 0.50137 0.19028 1.00000
  Si8 Si 0.25000 0.49863 0.80972 1.00000
  Pd1 Pd 0.25000 0.12995 0.12890 1.00000
  Pd2 Pd 0.75000 0.87005 0.87110 1.00000
  Pd3 Pd 0.75000 0.62995 0.37110 1.00000
  Pd4 Pd 0.25000 0.37005 0.62890 1.00000

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