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Sm5Pt3

Alexandria ALEX

Alex-ID: agm005534834 · Space group: P4/ncc (#130)

Alexandria Database API

Basic Information

Formula
Sm5Pt3
Alex-ID
agm005534834
Elements
2
Sites
32
Space group
P4/ncc (#130)
Crystal system
tetragonal
Volume
837.59
ų
Cell a
6.6010
Å
Cell b
11.2644
Å
Cell c
11.2644
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5Pt3
Sm
20.00 · 62.5%
Pt
12.00 · 37.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9296
eV/atom
Corrected total energy
-197.2749
eV
Raw total energy
-197.2749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
30.9895
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_71_spg130

Decomposition

Sm5Pt3

Computed at

2023-05-28 01:40:02.323732

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: agm005534834).

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 agm005534834
data_agm005534834
_cell_length_a     6.60103
_cell_length_b     11.26444
_cell_length_c     11.26444
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       837.58944
_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 0.37858 0.29329 0.09065 1.00000
  Sm2 Sm 0.87858 0.29329 0.90935 1.00000
  Sm3 Sm 0.87858 0.70671 0.09065 1.00000
  Sm4 Sm 0.37858 0.70671 0.90935 1.00000
  Sm5 Sm 0.87858 0.59065 0.79329 1.00000
  Sm6 Sm 0.37858 0.59065 0.20671 1.00000
  Sm7 Sm 0.37858 0.40935 0.79329 1.00000
  Sm8 Sm 0.87858 0.40935 0.20671 1.00000
  Sm9 Sm 0.62142 0.20671 0.40935 1.00000
  Sm10 Sm 0.12142 0.20671 0.59065 1.00000
  Sm11 Sm 0.12142 0.79329 0.40935 1.00000
  Sm12 Sm 0.62142 0.79329 0.59065 1.00000
  Sm13 Sm 0.12142 0.90935 0.70671 1.00000
  Sm14 Sm 0.62142 0.90935 0.29329 1.00000
  Sm15 Sm 0.62142 0.09065 0.70671 1.00000
  Sm16 Sm 0.12142 0.09065 0.29329 1.00000
  Sm17 Sm 0.50000 0.00000 0.00000 1.00000
  Sm18 Sm 0.00000 0.00000 0.00000 1.00000
  Sm19 Sm 0.00000 0.50000 0.50000 1.00000
  Sm20 Sm 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.25000 0.84622 0.15378 1.00000
  Pt2 Pt 0.75000 0.84622 0.84622 1.00000
  Pt3 Pt 0.75000 0.15378 0.15378 1.00000
  Pt4 Pt 0.25000 0.15378 0.84622 1.00000
  Pt5 Pt 0.75000 0.65378 0.34622 1.00000
  Pt6 Pt 0.25000 0.65378 0.65378 1.00000
  Pt7 Pt 0.25000 0.34622 0.34622 1.00000
  Pt8 Pt 0.75000 0.34622 0.65378 1.00000
  Pt9 Pt 0.11758 0.50000 0.00000 1.00000
  Pt10 Pt 0.61758 0.50000 0.00000 1.00000
  Pt11 Pt 0.88242 0.00000 0.50000 1.00000
  Pt12 Pt 0.38242 0.00000 0.50000 1.00000
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