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Sm3Ni3(SbPb)2

Alexandria ALEX

Alex-ID: agm016164872 · Space group: I2_13 (#199)

Alexandria Database API

Basic Information

Formula
Sm3Ni3(SbPb)2
Alex-ID
agm016164872
Elements
4
Sites
20
Space group
I2_13 (#199)
Crystal system
cubic
Volume
455.50
ų
Cell a
8.3953
Å
Cell b
8.3953
Å
Cell c
8.3953
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Ni3(SbPb)2
Sm
6.00 · 30.0%
Ni
6.00 · 30.0%
Sb
4.00 · 20.0%
Pb
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0821
eV/atom
Formation energy
-0.5865
eV/atom
Corrected total energy
-106.0978
eV
Raw total energy
-106.0978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0816
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D3_5_spg199

Decomposition

SmNi5 SmNiSb Sm2Pb5

Computed at

2025-01-22 21:10:41

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: agm016164872).

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 agm016164872
data_agm016164872
_cell_length_a     8.39533
_cell_length_b     8.39533
_cell_length_c     8.39533
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       455.50315
_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 0.38849 0.25000 0.63849 1.00000
  Sm2 Sm 0.11151 0.75000 0.86151 1.00000
  Sm3 Sm 0.63849 0.38849 0.25000 1.00000
  Sm4 Sm 0.86151 0.11151 0.75000 1.00000
  Sm5 Sm 0.25000 0.63849 0.38849 1.00000
  Sm6 Sm 0.75000 0.86151 0.11151 1.00000
  Ni1 Ni 0.86917 0.25000 0.11917 1.00000
  Ni2 Ni 0.63083 0.75000 0.38083 1.00000
  Ni3 Ni 0.11917 0.86917 0.25000 1.00000
  Ni4 Ni 0.38083 0.63083 0.75000 1.00000
  Ni5 Ni 0.25000 0.11917 0.86917 1.00000
  Ni6 Ni 0.75000 0.38083 0.63083 1.00000
  Sb1 Sb 0.50000 0.00000 0.85820 1.00000
  Sb2 Sb 0.85820 0.50000 0.00000 1.00000
  Sb3 Sb 0.00000 0.85820 0.50000 1.00000
  Sb4 Sb 0.64180 0.64180 0.64180 1.00000
  Pb1 Pb 0.34328 0.50000 0.00000 1.00000
  Pb2 Pb 0.50000 0.00000 0.34328 1.00000
  Pb3 Pb 0.00000 0.34328 0.50000 1.00000
  Pb4 Pb 0.15672 0.15672 0.15672 1.00000
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