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Sm4Sn(Ge2Pd)2

Alexandria ALEX

Alex-ID: agm020015464 · Space group: C2/m (#12)

Basic Information

Formula
Sm4Sn(Ge2Pd)2
Alex-ID
agm020015464
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.81
ų
Cell a
8.3591
Å
Cell b
8.3591
Å
Cell c
7.3063
Å
α angle
72.30
°
β angle
107.70
°
γ angle
149.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Sn(Ge2Pd)2
Sm
4.00 · 36.4%
Sn
1.00 · 9.1%
Ge
4.00 · 36.4%
Pd
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8730
eV/atom
Corrected total energy
-61.3553
eV
Raw total energy
-61.3553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0382
eV
DOS at Fermi level
5.6430
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D4_13_spg12

Decomposition

Sm4Sn(Ge2Pd)2

Computed at

2025-01-02 10:44:28

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: agm020015464).

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 agm020015464
data_agm020015464
_cell_length_a     8.35905
_cell_length_b     8.35905
_cell_length_c     7.30627
_cell_angle_alpha  72.30351
_cell_angle_beta   107.69649
_cell_angle_gamma  149.79029
_cell_volume       243.81033
_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 0.65504 0.34496 0.92575 1.00000
  Sm2 Sm 0.34496 0.65504 0.07425 1.00000
  Sm3 Sm 0.58462 0.41538 0.37341 1.00000
  Sm4 Sm 0.41538 0.58462 0.62659 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.93577 0.06423 0.34548 1.00000
  Ge2 Ge 0.06423 0.93577 0.65452 1.00000
  Ge3 Ge 0.80312 0.19688 0.75517 1.00000
  Ge4 Ge 0.19688 0.80312 0.24483 1.00000
  Pd1 Pd 0.78083 0.21917 0.37733 1.00000
  Pd2 Pd 0.21917 0.78083 0.62267 1.00000
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