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Sm2Al(NiPt4)3

Alexandria ALEX

Alex-ID: agm004495482 · Space group: R-3m (#166)

Basic Information

Formula
Sm2Al(NiPt4)3
Alex-ID
agm004495482
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
354.03
ų
Cell a
7.9072
Å
Cell b
7.9072
Å
Cell c
7.9072
Å
α angle
60.56
°
β angle
60.56
°
γ angle
60.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Al(NiPt4)3
Sm
2.00 · 11.1%
Al
1.00 · 5.6%
Ni
3.00 · 16.7%
Pt
12.00 · 66.7%

Energy & Stability

Energy above hull
0.4993
eV/atom
Formation energy
-0.0955
eV/atom
Corrected total energy
-105.3200
eV
Raw total energy
-105.3200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.7213
Total magnetisation
3.4549
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

SmPt5 Ni3Pt Sm8AlPt24 AlNiPt2

Computed at

2022-06-18 17:53:50.172136

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: agm004495482).

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 agm004495482
data_agm004495482
_cell_length_a     7.90716
_cell_length_b     7.90716
_cell_length_c     7.90716
_cell_angle_alpha  60.56290
_cell_angle_beta   60.56290
_cell_angle_gamma  60.56290
_cell_volume       354.02539
_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 0.61993 0.61993 0.61993 1.00000
  Sm2 Sm 0.38007 0.38007 0.38007 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.37209 0.37209 0.87767 1.00000
  Pt2 Pt 0.87273 0.87273 0.37595 1.00000
  Pt3 Pt 0.37595 0.87273 0.87273 1.00000
  Pt4 Pt 0.87767 0.37209 0.37209 1.00000
  Pt5 Pt 0.87273 0.37595 0.87273 1.00000
  Pt6 Pt 0.37209 0.87767 0.37209 1.00000
  Pt7 Pt 0.62791 0.62791 0.12233 1.00000
  Pt8 Pt 0.12727 0.12727 0.62405 1.00000
  Pt9 Pt 0.62405 0.12727 0.12727 1.00000
  Pt10 Pt 0.12233 0.62791 0.62791 1.00000
  Pt11 Pt 0.12727 0.62405 0.12727 1.00000
  Pt12 Pt 0.62791 0.12233 0.62791 1.00000
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