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Sm3SiGe3

Alexandria ALEX

Alex-ID: agm044993659 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
Sm3SiGe3
Alex-ID
agm044993659
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
160.75
ų
Cell a
9.5972
Å
Cell b
9.5972
Å
Cell c
9.5972
Å
α angle
155.61
°
β angle
153.84
°
γ angle
36.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3SiGe3
Sm
3.00 · 42.9%
Si
1.00 · 14.3%
Ge
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0333
eV/atom
Formation energy
-0.7510
eV/atom
Corrected total energy
-38.7026
eV
Raw total energy
-38.7026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5921
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_599_spg44

Decomposition

Sm10Si17 Sm3Ge5 SmGe

Computed at

2025-05-22 22:28:48

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: agm044993659).

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 agm044993659
data_agm044993659
_cell_length_a     9.59718
_cell_length_b     9.59718
_cell_length_c     9.59718
_cell_angle_alpha  155.60676
_cell_angle_beta   153.83926
_cell_angle_gamma  36.07050
_cell_volume       160.75335
_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 0.81968 0.31968 0.50000 1.00000
  Sm2 Sm 0.18107 0.68107 0.50000 1.00000
  Sm3 Sm 0.99732 0.99732 0.00000 1.00000
  Si1 Si 0.43292 0.43292 0.00000 1.00000
  Ge1 Ge 0.65568 0.15568 0.50000 1.00000
  Ge2 Ge 0.34851 0.84851 0.50000 1.00000
  Ge3 Ge 0.56383 0.56383 0.00000 1.00000
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