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Sm8Bi6Pt

Alexandria ALEX

Alex-ID: agm072373548 · Space group: R-3 (#148)

Basic Information

Formula
Sm8Bi6Pt
Alex-ID
agm072373548
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
494.42
ų
Cell a
8.4081
Å
Cell b
8.4081
Å
Cell c
8.4081
Å
α angle
68.34
°
β angle
68.34
°
γ angle
68.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8Bi6Pt
Sm
8.00 · 53.3%
Bi
6.00 · 40.0%
Pt
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1051
eV/atom
Formation energy
-0.8076
eV/atom
Corrected total energy
-79.2762
eV
Raw total energy
-79.2762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
16.8219
Total magnetisation
-0.0011
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Sm5Bi3 SmBi SmPt

Computed at

2024-10-07 07:36:06.658778

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: agm072373548).

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 agm072373548
data_agm072373548
_cell_length_a     8.40809
_cell_length_b     8.40809
_cell_length_c     8.40809
_cell_angle_alpha  68.33858
_cell_angle_beta   68.33858
_cell_angle_gamma  68.33858
_cell_volume       494.41677
_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 0.33412 0.33412 0.33412 1.00000
  Sm2 Sm 0.66588 0.66588 0.66588 1.00000
  Sm3 Sm 0.82556 0.08838 0.33816 1.00000
  Sm4 Sm 0.33816 0.82556 0.08838 1.00000
  Sm5 Sm 0.08838 0.33816 0.82556 1.00000
  Sm6 Sm 0.17444 0.91162 0.66184 1.00000
  Sm7 Sm 0.66184 0.17444 0.91162 1.00000
  Sm8 Sm 0.91162 0.66184 0.17444 1.00000
  Bi1 Bi 0.07658 0.69512 0.47379 1.00000
  Bi2 Bi 0.47379 0.07658 0.69512 1.00000
  Bi3 Bi 0.69512 0.47379 0.07658 1.00000
  Bi4 Bi 0.92342 0.30488 0.52621 1.00000
  Bi5 Bi 0.52621 0.92342 0.30488 1.00000
  Bi6 Bi 0.30488 0.52621 0.92342 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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