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Sm5YPb5

Alexandria ALEX

Alex-ID: agm003672880 · Space group: C2/m (#12)

Basic Information

Formula
Sm5YPb5
Alex-ID
agm003672880
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
371.62
ų
Cell a
6.3593
Å
Cell b
8.6198
Å
Cell c
7.5111
Å
α angle
102.83
°
β angle
90.00
°
γ angle
111.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5YPb5
Sm
5.00 · 45.5%
Y
1.00 · 9.1%
Pb
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2565
eV/atom
Formation energy
-0.3168
eV/atom
Corrected total energy
-52.1074
eV
Raw total energy
-52.1074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
8.9782
Total magnetisation
0.5459
μB

Additional Information

Prototype ID

AB5C5_36_spg12

Decomposition

Sm5Pb4 Sm2Y3Pb4 SmPb

Computed at

2022-04-09 19:13:37.857928

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: agm003672880).

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 agm003672880
data_agm003672880
_cell_length_a     6.35928
_cell_length_b     8.61983
_cell_length_c     7.51114
_cell_angle_alpha  102.82756
_cell_angle_beta   90.00000
_cell_angle_gamma  111.64627
_cell_volume       371.61682
_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 0.66568 0.33137 0.32856 1.00000
  Sm2 Sm 0.66258 0.32517 0.82587 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sm4 Sm 0.33742 0.67483 0.17413 1.00000
  Sm5 Sm 0.33432 0.66863 0.67144 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.83332 0.66663 0.16085 1.00000
  Pb2 Pb 0.83430 0.66860 0.66254 1.00000
  Pb3 Pb 0.50000 0.00000 0.00000 1.00000
  Pb4 Pb 0.16570 0.33140 0.33746 1.00000
  Pb5 Pb 0.16668 0.33337 0.83915 1.00000
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