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Sm6Pd2Pb

Alexandria ALEX

Alex-ID: agm005807055 · Space group: Immm (#71)

Basic Information

Formula
Sm6Pd2Pb
Alex-ID
agm005807055
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
522.74
ų
Cell a
8.8090
Å
Cell b
8.8090
Å
Cell c
8.8090
Å
α angle
104.78
°
β angle
109.66
°
γ angle
114.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6Pd2Pb
Sm
12.00 · 66.7%
Pd
4.00 · 22.2%
Pb
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0466
eV/atom
Formation energy
-0.4914
eV/atom
Corrected total energy
-93.7151
eV
Raw total energy
-93.7151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
18.3360
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1464_spg71

Decomposition

Sm3Pd Sm5Pb3 SmPd

Computed at

2023-07-09 04:07:52.165518

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: agm005807055).

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 agm005807055
data_agm005807055
_cell_length_a     8.80905
_cell_length_b     8.80904
_cell_length_c     8.80904
_cell_angle_alpha  104.78231
_cell_angle_beta   109.65841
_cell_angle_gamma  114.10689
_cell_volume       522.73927
_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 0.52481 0.70888 0.81592 1.00000
  Sm2 Sm 0.47519 0.29111 0.18408 1.00000
  Sm3 Sm 0.10703 0.29112 0.81592 1.00000
  Sm4 Sm 0.89297 0.70889 0.18408 1.00000
  Sm5 Sm 0.79845 0.76614 0.56459 1.00000
  Sm6 Sm 0.20155 0.23386 0.43541 1.00000
  Sm7 Sm 0.20155 0.76614 0.96769 1.00000
  Sm8 Sm 0.79845 0.23386 0.03231 1.00000
  Sm9 Sm 0.69656 0.37158 0.67502 1.00000
  Sm10 Sm 0.30344 0.62842 0.32498 1.00000
  Sm11 Sm 0.30344 0.97846 0.67502 1.00000
  Sm12 Sm 0.69656 0.02154 0.32498 1.00000
  Pd1 Pd 0.50000 0.37066 0.87066 1.00000
  Pd2 Pd 0.50000 0.62934 0.12934 1.00000
  Pd3 Pd 0.64973 0.00000 0.64973 1.00000
  Pd4 Pd 0.35027 1.00000 0.35027 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
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