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Sm4Y3Pt4

Alexandria ALEX

Alex-ID: agm003377313 · Space group: Immm (#71)

Basic Information

Formula
Sm4Y3Pt4
Alex-ID
agm003377313
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
284.18
ų
Cell a
3.8719
Å
Cell b
8.8823
Å
Cell c
9.5786
Å
α angle
117.62
°
β angle
101.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Y3Pt4
Sm
4.00 · 36.4%
Y
3.00 · 27.3%
Pt
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1224
eV/atom
Formation energy
-0.8185
eV/atom
Corrected total energy
-71.6384
eV
Raw total energy
-71.6384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5701
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_84_spg71

Decomposition

SmYPt Sm5Pt3 YPt

Computed at

2022-02-09 07:43:33.839937

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: agm003377313).

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 agm003377313
data_agm003377313
_cell_length_a     3.87187
_cell_length_b     8.88231
_cell_length_c     9.57865
_cell_angle_alpha  117.62299
_cell_angle_beta   101.66033
_cell_angle_gamma  90.00000
_cell_volume       284.17725
_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 0.33528 0.14814 0.67057 1.00000
  Sm2 Sm 0.66472 0.47757 0.32943 1.00000
  Sm3 Sm 0.66472 0.85186 0.32943 1.00000
  Sm4 Sm 0.33528 0.52243 0.67057 1.00000
  Y1 Y 0.09883 0.09883 0.19766 1.00000
  Y2 Y 0.90117 0.90117 0.80234 1.00000
  Y3 Y 0.00000 0.50000 0.00000 1.00000
  Pt1 Pt 0.25721 0.75721 0.51443 1.00000
  Pt2 Pt 0.74279 0.24279 0.48557 1.00000
  Pt3 Pt 0.50000 0.80275 0.00000 1.00000
  Pt4 Pt 0.50000 0.19725 1.00000 1.00000
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