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Sm2Ni2SnPt5

Alexandria ALEX

Alex-ID: agm032180821 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Sm2Ni2SnPt5
Alex-ID
agm032180821
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
353.23
ų
Cell a
9.4003
Å
Cell b
9.4003
Å
Cell c
3.9973
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Ni2SnPt5
Sm
4.00 · 20.0%
Ni
4.00 · 20.0%
Sn
2.00 · 10.0%
Pt
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8030
eV/atom
Corrected total energy
-126.9764
eV
Raw total energy
-126.9764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
12.1253
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

Sm2Ni2SnPt5

Computed at

2024-12-28 06:04:16

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: agm032180821).

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 agm032180821
data_agm032180821
_cell_length_a     9.40033
_cell_length_b     9.40033
_cell_length_c     3.99730
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       353.22652
_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 0.17318 0.67318 0.00000 1.00000
  Sm2 Sm 0.82682 0.32682 0.00000 1.00000
  Sm3 Sm 0.32682 0.17318 0.00000 1.00000
  Sm4 Sm 0.67318 0.82682 0.00000 1.00000
  Ni1 Ni 0.62291 0.12291 0.00000 1.00000
  Ni2 Ni 0.37709 0.87709 0.00000 1.00000
  Ni3 Ni 0.87709 0.62291 0.00000 1.00000
  Ni4 Ni 0.12291 0.37709 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.06978 0.21156 0.50000 1.00000
  Pt2 Pt 0.93022 0.78844 0.50000 1.00000
  Pt3 Pt 0.78844 0.06978 0.50000 1.00000
  Pt4 Pt 0.43022 0.71156 0.50000 1.00000
  Pt5 Pt 0.21156 0.93022 0.50000 1.00000
  Pt6 Pt 0.56978 0.28844 0.50000 1.00000
  Pt7 Pt 0.71156 0.56978 0.50000 1.00000
  Pt8 Pt 0.28844 0.43022 0.50000 1.00000
  Pt9 Pt 0.00000 0.50000 0.50000 1.00000
  Pt10 Pt 0.50000 0.00000 0.50000 1.00000
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