Navigation

HEAS Data Platform · Materials Science Database

Sm3InPb2

Alexandria ALEX

Alex-ID: agm005752935 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Sm3InPb2
Alex-ID
agm005752935
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
729.08
ų
Cell a
4.7655
Å
Cell b
11.9562
Å
Cell c
12.7961
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3InPb2
Sm
12.00 · 50.0%
In
4.00 · 16.7%
Pb
8.00 · 33.3%

Energy & Stability

Energy above hull
0.1029
eV/atom
Formation energy
-0.4417
eV/atom
Corrected total energy
-108.0283
eV
Raw total energy
-108.0283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0298
eV
DOS at Fermi level
14.8133
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_315_spg62

Decomposition

Sm5Pb4 Sm3In5 SmIn3

Computed at

2023-08-18 22:51:39.291995

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: agm005752935).

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 agm005752935
data_agm005752935
_cell_length_a     4.76546
_cell_length_b     11.95624
_cell_length_c     12.79609
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       729.08243
_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 0.25000 0.37540 0.03736 1.00000
  Sm2 Sm 0.75000 0.62460 0.96264 1.00000
  Sm3 Sm 0.75000 0.87540 0.46264 1.00000
  Sm4 Sm 0.25000 0.12460 0.53736 1.00000
  Sm5 Sm 0.25000 0.68555 0.20494 1.00000
  Sm6 Sm 0.75000 0.31445 0.79506 1.00000
  Sm7 Sm 0.75000 0.18555 0.29506 1.00000
  Sm8 Sm 0.25000 0.81445 0.70494 1.00000
  Sm9 Sm 0.25000 0.42559 0.36147 1.00000
  Sm10 Sm 0.75000 0.57441 0.63853 1.00000
  Sm11 Sm 0.75000 0.92559 0.13853 1.00000
  Sm12 Sm 0.25000 0.07441 0.86147 1.00000
  In1 In 0.25000 0.13580 0.14450 1.00000
  In2 In 0.75000 0.86420 0.85550 1.00000
  In3 In 0.75000 0.63580 0.35550 1.00000
  In4 In 0.25000 0.36420 0.64450 1.00000
  Pb1 Pb 0.25000 0.67589 0.49566 1.00000
  Pb2 Pb 0.75000 0.32411 0.50434 1.00000
  Pb3 Pb 0.75000 0.17589 0.00434 1.00000
  Pb4 Pb 0.25000 0.82411 0.99566 1.00000
  Pb5 Pb 0.25000 0.96796 0.32028 1.00000
  Pb6 Pb 0.75000 0.03204 0.67972 1.00000
  Pb7 Pb 0.75000 0.46796 0.17972 1.00000
  Pb8 Pb 0.25000 0.53204 0.82028 1.00000
Get direct link