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Sm3Pd2RuPb3

Alexandria ALEX

Alex-ID: agm034036498 · Space group: P-62m (#189)

Basic Information

Formula
Sm3Pd2RuPb3
Alex-ID
agm034036498
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
212.03
ų
Cell a
7.8527
Å
Cell b
7.8527
Å
Cell c
3.9703
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Pd2RuPb3
Sm
3.00 · 33.3%
Pd
2.00 · 22.2%
Ru
1.00 · 11.1%
Pb
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0191
eV/atom
Formation energy
-0.5849
eV/atom
Corrected total energy
-50.2209
eV
Raw total energy
-50.2209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4463
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_61_spg1

Decomposition

SmPdPb Ru SmPb

Computed at

2024-10-09 13:50:20.084244

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: agm034036498).

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 agm034036498
data_agm034036498
_cell_length_a     7.85273
_cell_length_b     7.85273
_cell_length_c     3.97031
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       212.02982
_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 0.40221 0.00000 0.00000 1.00000
  Sm2 Sm 0.59779 0.59779 0.00000 1.00000
  Sm3 Sm 0.00000 0.40221 0.00000 1.00000
  Pd1 Pd 0.66667 0.33333 0.50000 1.00000
  Pd2 Pd 0.33333 0.66667 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.00000 0.74005 0.50000 1.00000
  Pb2 Pb 0.25995 0.25995 0.50000 1.00000
  Pb3 Pb 0.74005 0.00000 0.50000 1.00000
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