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Sm2Cu3Sn4Au

Alexandria ALEX

Alex-ID: agm004525614 · Space group: P-4m2 (#115)

Basic Information

Formula
Sm2Cu3Sn4Au
Alex-ID
agm004525614
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
218.22
ų
Cell a
4.4765
Å
Cell b
4.4765
Å
Cell c
10.8895
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Cu3Sn4Au
Sm
2.00 · 20.0%
Cu
3.00 · 30.0%
Sn
4.00 · 40.0%
Au
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0543
eV/atom
Formation energy
-0.3980
eV/atom
Corrected total energy
-45.1951
eV
Raw total energy
-45.1951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0275
eV
DOS at Fermi level
2.6810
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

SmSn3 SmSnAu Cu

Computed at

2022-06-21 04:25:42.104094

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: agm004525614).

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 agm004525614
data_agm004525614
_cell_length_a     4.47655
_cell_length_b     4.47655
_cell_length_c     10.88950
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.21981
_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 0.50000 0.00000 0.25476 1.00000
  Sm2 Sm 0.00000 0.50000 0.74524 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.86775 1.00000
  Cu3 Cu 0.00000 0.50000 0.13225 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  Sn3 Sn 0.50000 0.00000 0.63824 1.00000
  Sn4 Sn 0.00000 0.50000 0.36176 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
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