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SmPt8

Alexandria ALEX

Alex-ID: agm002243178 · Space group: I4/mmm (#139)

Basic Information

Formula
SmPt8
Alex-ID
agm002243178
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
151.21
ų
Cell a
4.0516
Å
Cell b
6.4361
Å
Cell c
6.4361
Å
α angle
84.18
°
β angle
71.66
°
γ angle
71.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmPt8
Sm
1.00 · 11.1%
Pt
8.00 · 88.9%

Energy & Stability

Energy above hull
0.1174
eV/atom
Formation energy
-0.3287
eV/atom
Corrected total energy
-56.3862
eV
Raw total energy
-56.3862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0408
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_0_spg139

Decomposition

SmPt5 Pt

Computed at

2018-07-08 21:19:07

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: agm002243178).

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 agm002243178
data_agm002243178
_cell_length_a     4.05156
_cell_length_b     6.43606
_cell_length_c     6.43606
_cell_angle_alpha  84.18361
_cell_angle_beta   71.66248
_cell_angle_gamma  71.66248
_cell_volume       151.21484
_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 0.67093 0.99963 0.65841 1.00000
  Pt2 Pt 0.32907 0.00037 0.34159 1.00000
  Pt3 Pt 0.67093 0.65841 0.99963 1.00000
  Pt4 Pt 0.33598 0.66372 0.66372 1.00000
  Pt5 Pt 0.00000 0.66373 0.33627 1.00000
  Pt6 Pt 0.00000 0.33627 0.66373 1.00000
  Pt7 Pt 0.66402 0.33628 0.33628 1.00000
  Pt8 Pt 0.32907 0.34159 0.00037 1.00000
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