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SmCu3Sn2

Alexandria ALEX

Alex-ID: agm018355440 · Space group: C2/m (#12)

Basic Information

Formula
SmCu3Sn2
Alex-ID
agm018355440
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
228.63
ų
Cell a
8.5948
Å
Cell b
8.5948
Å
Cell c
6.6011
Å
α angle
72.87
°
β angle
107.13
°
γ angle
150.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmCu3Sn2
Sm
2.00 · 16.7%
Cu
6.00 · 50.0%
Sn
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0545
eV/atom
Formation energy
-0.2669
eV/atom
Corrected total energy
-53.6209
eV
Raw total energy
-53.6209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
5.2904
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6_spg12

Decomposition

Sm3(CuSn)4 Sm3Sn7 Cu

Computed at

2025-04-13 20:24:28

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: agm018355440).

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 agm018355440
data_agm018355440
_cell_length_a     8.59483
_cell_length_b     8.59483
_cell_length_c     6.60105
_cell_angle_alpha  72.87008
_cell_angle_beta   107.12992
_cell_angle_gamma  150.51164
_cell_volume       228.62901
_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 0.11886 0.88114 0.15497 1.00000
  Sm2 Sm 0.88114 0.11886 0.84503 1.00000
  Cu1 Cu 0.69476 0.30524 0.89900 1.00000
  Cu2 Cu 0.07268 0.92732 0.63057 1.00000
  Cu3 Cu 0.36166 0.63834 0.49805 1.00000
  Cu4 Cu 0.63834 0.36166 0.50195 1.00000
  Cu5 Cu 0.92732 0.07268 0.36943 1.00000
  Cu6 Cu 0.30524 0.69476 0.10100 1.00000
  Sn1 Sn 0.51860 0.48140 0.77558 1.00000
  Sn2 Sn 0.48140 0.51860 0.22442 1.00000
  Sn3 Sn 0.23399 0.76601 0.69019 1.00000
  Sn4 Sn 0.76601 0.23399 0.30981 1.00000
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