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Sm2Si3Ge

Alexandria ALEX

Alex-ID: agm005278675 · Space group: Imm2 (#44)

Basic Information

Formula
Sm2Si3Ge
Alex-ID
agm005278675
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
124.70
ų
Cell a
8.0584
Å
Cell b
8.0584
Å
Cell c
8.0584
Å
α angle
150.94
°
β angle
150.54
°
γ angle
41.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Si3Ge
Sm
2.00 · 33.3%
Si
3.00 · 50.0%
Ge
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0613
eV/atom
Formation energy
-0.5715
eV/atom
Corrected total energy
-33.7624
eV
Raw total energy
-33.7624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0898
eV
DOS at Fermi level
1.8297
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_55_spg44

Decomposition

Sm4Si7 Sm3Ge5 Si

Computed at

2023-04-20 22:08:17.028612

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: agm005278675).

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 agm005278675
data_agm005278675
_cell_length_a     8.05838
_cell_length_b     8.05838
_cell_length_c     8.05838
_cell_angle_alpha  150.94268
_cell_angle_beta   150.54169
_cell_angle_gamma  41.85395
_cell_volume       124.70032
_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 0.12036 0.12036 0.00000 1.00000
  Sm2 Sm 0.37778 0.87778 0.50000 1.00000
  Si1 Si 0.53750 0.53750 0.00000 1.00000
  Si2 Si 0.95851 0.45851 0.50000 1.00000
  Si3 Si 0.79992 0.29992 0.50000 1.00000
  Ge1 Ge 0.70593 0.70593 0.00000 1.00000
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