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SmYPt

Alexandria ALEX

Alex-ID: agm005646282 · Space group: P2_1/c (#14)

Basic Information

Formula
SmYPt
Alex-ID
agm005646282
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
349.67
ų
Cell a
5.7744
Å
Cell b
7.0923
Å
Cell c
8.5424
Å
α angle
91.82
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmYPt
Sm
4.00 · 33.3%
Y
4.00 · 33.3%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1438
eV/atom
Formation energy
-0.7427
eV/atom
Corrected total energy
-78.0103
eV
Raw total energy
-78.0103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0528
eV
DOS at Fermi level
12.0510
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10965_spg14

Decomposition

SmYPt

Computed at

2023-06-18 14:27:41.844779

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: agm005646282).

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 agm005646282
data_agm005646282
_cell_length_a     5.77445
_cell_length_b     7.09230
_cell_length_c     8.54239
_cell_angle_alpha  91.81833
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       349.66953
_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 0.35041 0.18015 0.87402 1.00000
  Sm2 Sm 0.64959 0.81985 0.12598 1.00000
  Sm3 Sm 0.85041 0.31985 0.62598 1.00000
  Sm4 Sm 0.14959 0.68015 0.37402 1.00000
  Y1 Y 0.86666 0.30841 0.12599 1.00000
  Y2 Y 0.63334 0.80841 0.62599 1.00000
  Y3 Y 0.13334 0.69159 0.87401 1.00000
  Y4 Y 0.36666 0.19159 0.37401 1.00000
  Pt1 Pt 0.34176 0.46141 0.63562 1.00000
  Pt2 Pt 0.65824 0.53859 0.36438 1.00000
  Pt3 Pt 0.15824 0.96141 0.13562 1.00000
  Pt4 Pt 0.84176 0.03859 0.86438 1.00000
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