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SmY3Pt2

Alexandria ALEX

Alex-ID: agm005603280 · Space group: Pmc2_1 (#26)

Basic Information

Formula
SmY3Pt2
Alex-ID
agm005603280
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
307.98
ų
Cell a
4.8109
Å
Cell b
7.2079
Å
Cell c
8.8815
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmY3Pt2
Sm
2.00 · 16.7%
Y
6.00 · 50.0%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-0.9046
eV/atom
Corrected total energy
-83.4329
eV
Raw total energy
-83.4329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0379
eV
DOS at Fermi level
12.4378
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_208_spg26

Decomposition

SmYPt Y2Pt

Computed at

2023-08-25 09:15:33.029588

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: agm005603280).

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 agm005603280
data_agm005603280
_cell_length_a     4.81092
_cell_length_b     7.20788
_cell_length_c     8.88154
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       307.98118
_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 0.50000 0.50932 0.58273 1.00000
  Sm2 Sm 0.50000 0.00932 0.41727 1.00000
  Y1 Y 0.00000 0.49041 0.91889 1.00000
  Y2 Y 0.00000 0.99041 0.08111 1.00000
  Y3 Y 0.50000 0.64340 0.16670 1.00000
  Y4 Y 0.50000 0.14340 0.83330 1.00000
  Y5 Y 0.00000 0.35742 0.32957 1.00000
  Y6 Y 0.00000 0.85742 0.67043 1.00000
  Pt1 Pt 0.50000 0.74264 0.84431 1.00000
  Pt2 Pt 0.50000 0.24264 0.15569 1.00000
  Pt3 Pt 0.00000 0.25682 0.65976 1.00000
  Pt4 Pt 0.00000 0.75682 0.34024 1.00000
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