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Sm3Pt2Au

Alexandria ALEX

Alex-ID: agm017210138 · Space group: Cmmm (#65)

Basic Information

Formula
Sm3Pt2Au
Alex-ID
agm017210138
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
280.72
ų
Cell a
8.0853
Å
Cell b
8.0853
Å
Cell c
7.1625
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Pt2Au
Sm
6.00 · 50.0%
Pt
4.00 · 33.3%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0913
eV/atom
Formation energy
-0.9763
eV/atom
Corrected total energy
-70.9633
eV
Raw total energy
-70.9633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0239
eV
DOS at Fermi level
10.8047
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2512_spg10

Decomposition

Sm2PtAu SmPt

Computed at

2025-04-14 08:20:31

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: agm017210138).

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 agm017210138
data_agm017210138
_cell_length_a     8.08534
_cell_length_b     8.08534
_cell_length_c     7.16254
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.16438
_cell_volume       280.71692
_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 0.83626 0.16374 0.74167 1.00000
  Sm2 Sm 0.50000 0.50000 0.25327 1.00000
  Sm3 Sm 0.16374 0.83626 0.25833 1.00000
  Sm4 Sm 0.83626 0.16374 0.25833 1.00000
  Sm5 Sm 0.16374 0.83626 0.74167 1.00000
  Sm6 Sm 0.50000 0.50000 0.74673 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.50000 1.00000
  Pt3 Pt 0.33678 0.66322 0.50000 1.00000
  Pt4 Pt 0.66322 0.33678 0.50000 1.00000
  Au1 Au 0.32754 0.67246 0.00000 1.00000
  Au2 Au 0.67246 0.32754 0.00000 1.00000
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