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Sm(NiSn3)4

Alexandria ALEX

Alex-ID: agm006010898 · Space group: Im-3 (#204)

Basic Information

Formula
Sm(NiSn3)4
Alex-ID
agm006010898
Elements
3
Sites
17
Space group
Im-3 (#204)
Crystal system
cubic
Volume
394.95
ų
Cell a
8.0055
Å
Cell b
8.0055
Å
Cell c
8.0055
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(NiSn3)4
Sm
1.00 · 5.9%
Ni
4.00 · 23.5%
Sn
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
-0.2109
eV/atom
Corrected total energy
-79.4786
eV
Raw total energy
-79.4786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7299
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_14_spg204

Decomposition

SmSn3 NiSn2 Sn

Computed at

2023-08-07 16:39:35.430676

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: agm006010898).

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 agm006010898
data_agm006010898
_cell_length_a     8.00548
_cell_length_b     8.00547
_cell_length_c     8.00546
_cell_angle_alpha  109.47119
_cell_angle_beta   109.47131
_cell_angle_gamma  109.47132
_cell_volume       394.94583
_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 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  Ni3 Ni 0.50000 0.50000 0.50000 1.00000
  Ni4 Ni 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.83327 0.33571 0.16898 1.00000
  Sn2 Sn 0.33571 0.50243 0.16673 1.00000
  Sn3 Sn 0.83102 0.16673 0.66429 1.00000
  Sn4 Sn 0.33571 0.16898 0.83327 1.00000
  Sn5 Sn 0.16898 0.83327 0.33571 1.00000
  Sn6 Sn 0.66429 0.49757 0.83327 1.00000
  Sn7 Sn 0.50243 0.16673 0.33571 1.00000
  Sn8 Sn 0.49757 0.83327 0.66429 1.00000
  Sn9 Sn 0.66429 0.83102 0.16673 1.00000
  Sn10 Sn 0.83327 0.66429 0.49757 1.00000
  Sn11 Sn 0.16673 0.33571 0.50244 1.00000
  Sn12 Sn 0.16673 0.66429 0.83102 1.00000
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