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HEAS Data Platform · Materials Science Database

Sm2CuNi4Sn3

Alexandria ALEX

Alex-ID: agm004525545 · Space group: P-4m2 (#115)

Basic Information

Formula
Sm2CuNi4Sn3
Alex-ID
agm004525545
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
189.79
ų
Cell a
4.3645
Å
Cell b
4.3645
Å
Cell c
9.9634
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2CuNi4Sn3
Sm
2.00 · 20.0%
Cu
1.00 · 10.0%
Ni
4.00 · 40.0%
Sn
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0456
eV/atom
Formation energy
-0.4225
eV/atom
Corrected total energy
-52.9763
eV
Raw total energy
-52.9763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1262
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_52_spg115

Decomposition

Sm(NiSn)2 Sm(Ni2Sn)2 SmNiSn Cu

Computed at

2022-06-21 18:39:20.416932

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: agm004525545).

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 agm004525545
data_agm004525545
_cell_length_a     4.36452
_cell_length_b     4.36452
_cell_length_c     9.96341
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       189.79321
_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 0.25219 1.00000
  Sm2 Sm 0.00000 0.50000 0.74781 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Ni3 Ni 0.50000 0.00000 0.62166 1.00000
  Ni4 Ni 0.00000 0.50000 0.37834 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Sn2 Sn 0.50000 0.00000 0.87024 1.00000
  Sn3 Sn 0.00000 0.50000 0.12976 1.00000
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