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SmCu8Sn3

Alexandria ALEX

Alex-ID: agm003587779 · Space group: P3m1 (#156)

Basic Information

Formula
SmCu8Sn3
Alex-ID
agm003587779
Elements
3
Sites
12
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
195.96
ų
Cell a
5.1943
Å
Cell b
5.1943
Å
Cell c
8.3869
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmCu8Sn3
Sm
1.00 · 8.3%
Cu
8.00 · 66.7%
Sn
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1312
eV/atom
Formation energy
-0.0326
eV/atom
Corrected total energy
-50.4023
eV
Raw total energy
-50.4023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2768
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_30_spg156

Decomposition

SmSn3 Cu

Computed at

2022-04-03 11:01:03.316518

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: agm003587779).

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 agm003587779
data_agm003587779
_cell_length_a     5.19434
_cell_length_b     5.19434
_cell_length_c     8.38689
_cell_angle_alpha  90.00067
_cell_angle_beta   89.99933
_cell_angle_gamma  120.00689
_cell_volume       195.95765
_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 1.00000 0.00000 0.56789 1.00000
  Cu1 Cu 0.33332 0.66668 0.49793 1.00000
  Cu2 Cu 0.33333 0.66667 0.00325 1.00000
  Cu3 Cu 0.49999 0.99998 0.75642 1.00000
  Cu4 Cu 0.49999 0.50001 0.75642 1.00000
  Cu5 Cu 0.00002 0.50001 0.75642 1.00000
  Cu6 Cu 0.16564 0.33125 0.24474 1.00000
  Cu7 Cu 0.16562 0.83438 0.24474 1.00000
  Cu8 Cu 0.66875 0.83436 0.24474 1.00000
  Sn1 Sn 0.66668 0.33332 0.42845 1.00000
  Sn2 Sn 0.66668 0.33332 0.05269 1.00000
  Sn3 Sn 0.99999 0.00001 0.94638 1.00000
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