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HEAS Data Platform · Materials Science Database

Sm2NiPt6

Alexandria ALEX

Alex-ID: agm005751661 · Space group: C2/m (#12)

Basic Information

Formula
Sm2NiPt6
Alex-ID
agm005751661
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
166.77
ų
Cell a
5.5616
Å
Cell b
5.5569
Å
Cell c
6.4262
Å
α angle
77.83
°
β angle
90.00
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2NiPt6
Sm
2.00 · 22.2%
Ni
1.00 · 11.1%
Pt
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0299
eV/atom
Formation energy
-0.7687
eV/atom
Corrected total energy
-58.6774
eV
Raw total energy
-58.6774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
7.1458
Total magnetisation
0.8774
μB

Additional Information

Prototype ID

AB2C6_724_spg12

Decomposition

SmNi2Pt3 SmPt3

Computed at

2023-07-08 22:52:00.055957

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: agm005751661).

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 agm005751661
data_agm005751661
_cell_length_a     5.56159
_cell_length_b     5.55694
_cell_length_c     6.42624
_cell_angle_alpha  77.82747
_cell_angle_beta   90.00000
_cell_angle_gamma  120.02771
_cell_volume       166.77201
_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 0.64671 0.29342 0.13174 1.00000
  Sm2 Sm 0.35329 0.70658 0.86826 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.88171 0.27090 0.68483 1.00000
  Pt2 Pt 0.88394 0.76787 0.68846 1.00000
  Pt3 Pt 0.38918 0.27090 0.68483 1.00000
  Pt4 Pt 0.11829 0.72910 0.31517 1.00000
  Pt5 Pt 0.11606 0.23213 0.31154 1.00000
  Pt6 Pt 0.61082 0.72910 0.31517 1.00000
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