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Sm8PdPt2

Alexandria ALEX

Alex-ID: agm006012299 · Space group: Cm (#8)

Basic Information

Formula
Sm8PdPt2
Alex-ID
agm006012299
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
323.20
ų
Cell a
6.1803
Å
Cell b
7.7299
Å
Cell c
7.7299
Å
α angle
112.67
°
β angle
100.11
°
γ angle
100.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8PdPt2
Sm
8.00 · 72.7%
Pd
1.00 · 9.1%
Pt
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1499
eV/atom
Formation energy
-0.4681
eV/atom
Corrected total energy
-60.3059
eV
Raw total energy
-60.3059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0172
eV
DOS at Fermi level
13.9796
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C8_1400_spg5

Decomposition

Sm3Pd Sm3Pt SmPd

Computed at

2023-09-29 10:35:05

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: agm006012299).

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 agm006012299
data_agm006012299
_cell_length_a     6.18032
_cell_length_b     7.72992
_cell_length_c     7.72992
_cell_angle_alpha  112.67244
_cell_angle_beta   100.11272
_cell_angle_gamma  100.11272
_cell_volume       323.20112
_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 0.58973 0.34200 0.08205 1.00000
  Sm2 Sm 0.58973 0.08205 0.34200 1.00000
  Sm3 Sm 0.17087 0.36796 0.36796 1.00000
  Sm4 Sm 0.98555 0.21688 0.78350 1.00000
  Sm5 Sm 0.98555 0.78350 0.21688 1.00000
  Sm6 Sm 0.80274 0.64156 0.64156 1.00000
  Sm7 Sm 0.36920 0.92112 0.66079 1.00000
  Sm8 Sm 0.36920 0.66079 0.92112 1.00000
  Pd1 Pd 0.16050 0.01204 0.01204 1.00000
  Pt1 Pt 0.48830 0.69026 0.31579 1.00000
  Pt2 Pt 0.48830 0.31579 0.69026 1.00000
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