Navigation

HEAS Data Platform · Materials Science Database

Sm3(NiPb2)2

Alexandria ALEX

Alex-ID: agm005662911 · Space group: C2/m (#12)

Basic Information

Formula
Sm3(NiPb2)2
Alex-ID
agm005662911
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
228.68
ų
Cell a
4.5308
Å
Cell b
6.2603
Å
Cell c
9.7031
Å
α angle
63.46
°
β angle
76.50
°
γ angle
68.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3(NiPb2)2
Sm
3.00 · 33.3%
Ni
2.00 · 22.2%
Pb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
-0.4029
eV/atom
Corrected total energy
-44.1981
eV
Raw total energy
-44.1981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4319
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_512_spg12

Decomposition

Sm2Ni7 Sm2Ni2Pb SmPb2

Computed at

2023-06-27 18:35:47.435919

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: agm005662911).

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 agm005662911
data_agm005662911
_cell_length_a     4.53082
_cell_length_b     6.26032
_cell_length_c     9.70306
_cell_angle_alpha  63.46069
_cell_angle_beta   76.49834
_cell_angle_gamma  68.78506
_cell_volume       228.68246
_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 0.36908 0.57558 0.68626 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Sm3 Sm 0.63092 0.42442 0.31374 1.00000
  Ni1 Ni 0.28970 0.00921 0.41139 1.00000
  Ni2 Ni 0.71030 0.99079 0.58861 1.00000
  Pb1 Pb 0.29926 0.30638 0.09510 1.00000
  Pb2 Pb 0.70074 0.69362 0.90490 1.00000
  Pb3 Pb 0.08407 0.20925 0.62260 1.00000
  Pb4 Pb 0.91593 0.79075 0.37740 1.00000
Get direct link