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SmPt6

Alexandria ALEX

Alex-ID: agm005404786 · Space group: Im-3m (#229)

Basic Information

Formula
SmPt6
Alex-ID
agm005404786
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
172.64
ų
Cell a
6.0755
Å
Cell b
6.0755
Å
Cell c
6.0755
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmPt6
Sm
1.00 · 14.3%
Pt
6.00 · 85.7%

Energy & Stability

Energy above hull
0.9682
eV/atom
Formation energy
0.3945
eV/atom
Corrected total energy
-38.4900
eV
Raw total energy
-38.4900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.7196
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

SmPt5 Pt

Computed at

2022-12-15 19:57:22.098392

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: agm005404786).

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 agm005404786
data_agm005404786
_cell_length_a     6.07554
_cell_length_b     6.07554
_cell_length_c     6.07554
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       172.63664
_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 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.25000 0.75000 0.50000 1.00000
  Pt2 Pt 0.50000 0.75000 0.25000 1.00000
  Pt3 Pt 0.25000 0.50000 0.75000 1.00000
  Pt4 Pt 0.75000 0.25000 0.50000 1.00000
  Pt5 Pt 0.50000 0.25000 0.75000 1.00000
  Pt6 Pt 0.75000 0.50000 0.25000 1.00000
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