Navigation

HEAS Data Platform · Materials Science Database

Sm3(YPb2)2

Alexandria ALEX

Alex-ID: agm005691046 · Space group: C2/m (#12)

Basic Information

Formula
Sm3(YPb2)2
Alex-ID
agm005691046
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
277.64
ų
Cell a
5.0625
Å
Cell b
6.8574
Å
Cell c
8.6620
Å
α angle
104.44
°
β angle
106.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3(YPb2)2
Sm
3.00 · 33.3%
Y
2.00 · 22.2%
Pb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1162
eV/atom
Formation energy
-0.4741
eV/atom
Corrected total energy
-46.1972
eV
Raw total energy
-46.1972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7328
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C4_360_spg12

Decomposition

Sm5Pb4 Sm2Y3Pb4

Computed at

2023-06-30 22:17:46.013032

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: agm005691046).

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 agm005691046
data_agm005691046
_cell_length_a     5.06253
_cell_length_b     6.85740
_cell_length_c     8.66198
_cell_angle_alpha  104.43689
_cell_angle_beta   106.99129
_cell_angle_gamma  90.00008
_cell_volume       277.63760
_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 0.11580 0.58155 0.23160 1.00000
  Sm2 Sm 0.88420 0.41845 0.76840 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.66788 0.07497 0.33577 1.00000
  Y2 Y 0.33212 0.92503 0.66423 1.00000
  Pb1 Pb 0.49287 0.71703 0.98575 1.00000
  Pb2 Pb 0.24699 0.29659 0.49397 1.00000
  Pb3 Pb 0.50713 0.28297 0.01425 1.00000
  Pb4 Pb 0.75301 0.70341 0.50603 1.00000
Get direct link