Navigation

HEAS Data Platform · Materials Science Database

Sm4In2Pb

Alexandria ALEX

Alex-ID: agm006018939 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sm4In2Pb
Alex-ID
agm006018939
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
219.96
ų
Cell a
5.3769
Å
Cell b
5.3769
Å
Cell c
9.3175
Å
α angle
73.23
°
β angle
73.23
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4In2Pb
Pb
1.00 · 14.3%
Sm
4.00 · 57.1%
In
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1764
eV/atom
Formation energy
-0.3037
eV/atom
Corrected total energy
-30.2675
eV
Raw total energy
-30.2675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0537
eV
DOS at Fermi level
7.0414
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

Sm2In Sm5Pb3 SmIn

Computed at

2023-09-29 20:03:03

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: agm006018939).

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 agm006018939
data_agm006018939
_cell_length_a     5.37691
_cell_length_b     5.37691
_cell_length_c     9.31754
_cell_angle_alpha  73.22961
_cell_angle_beta   73.22961
_cell_angle_gamma  60.00000
_cell_volume       219.96150
_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
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.87206 0.87206 0.38383 1.00000
  Sm2 Sm 0.12794 0.12794 0.61617 1.00000
  Sm3 Sm 0.61916 0.61916 0.14252 1.00000
  Sm4 Sm 0.38084 0.38084 0.85748 1.00000
  In1 In 0.75295 0.75295 0.74115 1.00000
  In2 In 0.24705 0.24705 0.25885 1.00000
Get direct link