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Sm4SiGe

Alexandria ALEX

Alex-ID: agm003733290 · Space group: C2/c (#15)

Basic Information

Formula
Sm4SiGe
Alex-ID
agm003733290
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
331.75
ų
Cell a
6.3410
Å
Cell b
7.9840
Å
Cell c
8.0956
Å
α angle
113.99
°
β angle
106.42
°
γ angle
102.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4SiGe
Sm
8.00 · 66.7%
Si
2.00 · 16.7%
Ge
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0912
eV/atom
Formation energy
-0.5114
eV/atom
Corrected total energy
-64.0056
eV
Raw total energy
-64.0056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
14.0642
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

Sm5Ge3 Sm3Si2 Sm

Computed at

2022-04-19 01:33:52.230376

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: agm003733290).

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 agm003733290
data_agm003733290
_cell_length_a     6.34100
_cell_length_b     7.98401
_cell_length_c     8.09562
_cell_angle_alpha  113.98640
_cell_angle_beta   106.41595
_cell_angle_gamma  102.77329
_cell_volume       331.75108
_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 0.02034 0.24045 0.86259 1.00000
  Sm2 Sm 0.78194 0.68925 0.63016 1.00000
  Sm3 Sm 0.34224 0.62214 0.86259 1.00000
  Sm4 Sm 0.34822 0.94092 0.63016 1.00000
  Sm5 Sm 0.65178 0.05908 0.36984 1.00000
  Sm6 Sm 0.65776 0.37786 0.13741 1.00000
  Sm7 Sm 0.21806 0.31075 0.36984 1.00000
  Sm8 Sm 0.97966 0.75955 0.13741 1.00000
  Si1 Si 0.38025 0.63025 0.26051 1.00000
  Si2 Si 0.61975 0.36975 0.73949 1.00000
  Ge1 Ge 0.25125 0.00125 0.00251 1.00000
  Ge2 Ge 0.74875 0.99875 0.99749 1.00000
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