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Sm3Pd3Pt5

Alexandria ALEX

Alex-ID: agm005681173 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Sm3Pd3Pt5
Alex-ID
agm005681173
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
250.87
ų
Cell a
4.2108
Å
Cell b
8.2942
Å
Cell c
8.2943
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Pd3Pt5
Sm
3.00 · 27.3%
Pd
3.00 · 27.3%
Pt
5.00 · 45.5%

Energy & Stability

Energy above hull
0.3838
eV/atom
Formation energy
-0.5350
eV/atom
Corrected total energy
-66.0741
eV
Raw total energy
-66.0741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7201
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_100_spg189

Decomposition

Sm2Pd5Pt Sm15Pt32 Sm3PdPt8

Computed at

2023-06-23 00:55:41.661515

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: agm005681173).

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 agm005681173
data_agm005681173
_cell_length_a     4.21081
_cell_length_b     8.29424
_cell_length_c     8.29425
_cell_angle_alpha  119.99998
_cell_angle_beta   90.00015
_cell_angle_gamma  89.99999
_cell_volume       250.87100
_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 1.00000 0.59611 1.00000 1.00000
  Sm2 Sm 0.00000 0.00000 0.59611 1.00000
  Sm3 Sm 1.00000 0.40389 0.40389 1.00000
  Pd1 Pd 0.50000 0.81360 0.00000 1.00000
  Pd2 Pd 0.50000 0.18640 0.18640 1.00000
  Pd3 Pd 0.50000 1.00000 0.81360 1.00000
  Pt1 Pt 0.50000 0.66667 0.33333 1.00000
  Pt2 Pt 0.50000 0.33333 0.66667 1.00000
  Pt3 Pt 0.50000 0.36709 1.00000 1.00000
  Pt4 Pt 0.50000 0.63291 0.63291 1.00000
  Pt5 Pt 0.50000 0.00000 0.36709 1.00000
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