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Sm2Si2Pd

Alexandria ALEX

Alex-ID: agm002240484 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Si2Pd
Alex-ID
agm002240484
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
211.69
ų
Cell a
4.3388
Å
Cell b
5.7537
Å
Cell c
9.4160
Å
α angle
82.77
°
β angle
76.63
°
γ angle
67.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Si2Pd
Si
4.00 · 40.0%
Pd
2.00 · 20.0%
Sm
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-0.8741
eV/atom
Corrected total energy
-59.7131
eV
Raw total energy
-59.7131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
5.1965
Total magnetisation
0.7790
μB

Additional Information

Prototype ID

AB2C2_33_spg12

Decomposition

SmSiPd SmSi

Computed at

2018-07-13 22:16:10

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: agm002240484).

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 agm002240484
data_agm002240484
_cell_length_a     4.33884
_cell_length_b     5.75368
_cell_length_c     9.41598
_cell_angle_alpha  82.76756
_cell_angle_beta   76.63164
_cell_angle_gamma  67.89422
_cell_volume       211.68572
_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
  Si1 Si 0.36616 0.70590 0.56192 1.00000
  Si2 Si 0.48658 0.14036 0.88653 1.00000
  Si3 Si 0.63384 0.29410 0.43808 1.00000
  Si4 Si 0.51342 0.85964 0.11347 1.00000
  Pd1 Pd 0.72733 0.90486 0.64106 1.00000
  Pd2 Pd 0.27267 0.09514 0.35894 1.00000
  Sm1 Sm 0.99538 0.68470 0.32420 1.00000
  Sm2 Sm 0.18829 0.73044 0.89259 1.00000
  Sm3 Sm 0.00462 0.31530 0.67580 1.00000
  Sm4 Sm 0.81171 0.26956 0.10741 1.00000
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