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Sm2CuSi5Os2

Alexandria ALEX

Alex-ID: agm047095445 · Space group: C2/c (#15)

Basic Information

Formula
Sm2CuSi5Os2
Alex-ID
agm047095445
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
341.81
ų
Cell a
8.2046
Å
Cell b
8.2046
Å
Cell c
5.7779
Å
α angle
71.18
°
β angle
108.82
°
γ angle
85.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2CuSi5Os2
Sm
4.00 · 20.0%
Cu
2.00 · 10.0%
Si
10.00 · 50.0%
Os
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0472
eV/atom
Formation energy
-0.6231
eV/atom
Corrected total energy
-138.8252
eV
Raw total energy
-138.8252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0866
eV
DOS at Fermi level
6.0727
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_56_spg15

Decomposition

Sm2Si5Os3 Sm(CuSi)2 Sm2CuSi3 Si2Os

Computed at

2025-03-07 13:02:40

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: agm047095445).

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 agm047095445
data_agm047095445
_cell_length_a     8.20464
_cell_length_b     8.20464
_cell_length_c     5.77792
_cell_angle_alpha  71.18349
_cell_angle_beta   108.81651
_cell_angle_gamma  85.95478
_cell_volume       341.80501
_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 0.39273 0.86650 0.75871 1.00000
  Sm2 Sm 0.86650 0.39273 0.74129 1.00000
  Sm3 Sm 0.60727 0.13350 0.24129 1.00000
  Sm4 Sm 0.13350 0.60727 0.25871 1.00000
  Cu1 Cu 0.00320 0.00320 0.75000 1.00000
  Cu2 Cu 0.99680 0.99680 0.25000 1.00000
  Si1 Si 0.72997 0.05039 0.83052 1.00000
  Si2 Si 0.05039 0.72997 0.66948 1.00000
  Si3 Si 0.27003 0.94961 0.16948 1.00000
  Si4 Si 0.94961 0.27003 0.33052 1.00000
  Si5 Si 0.51439 0.51439 0.75000 1.00000
  Si6 Si 0.48561 0.48561 0.25000 1.00000
  Si7 Si 0.21130 0.21130 0.75000 1.00000
  Si8 Si 0.78870 0.78870 0.25000 1.00000
  Si9 Si 0.76161 0.76161 0.75000 1.00000
  Si10 Si 0.23839 0.23839 0.25000 1.00000
  Os1 Os 0.46202 0.25875 0.63445 1.00000
  Os2 Os 0.25875 0.46202 0.86555 1.00000
  Os3 Os 0.53798 0.74125 0.36555 1.00000
  Os4 Os 0.74125 0.53798 0.13445 1.00000
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