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SmDyPb

Alexandria ALEX

Alex-ID: agm005657657 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
SmDyPb
Alex-ID
agm005657657
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
185.09
ų
Cell a
4.6089
Å
Cell b
4.6089
Å
Cell c
8.7133
Å
α angle
90.02
°
β angle
89.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDyPb
Sm
2.00 · 33.3%
Dy
2.00 · 33.3%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0503
eV/atom
Formation energy
-0.4375
eV/atom
Corrected total energy
-28.6965
eV
Raw total energy
-28.6965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
5.2223
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_17_spg129

Decomposition

SmDy5 Sm3Dy2Pb3 Dy5Pb3

Computed at

2023-06-19 12:30:09.181253

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: agm005657657).

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 agm005657657
data_agm005657657
_cell_length_a     4.60892
_cell_length_b     4.60892
_cell_length_c     8.71328
_cell_angle_alpha  90.02246
_cell_angle_beta   89.97754
_cell_angle_gamma  89.99651
_cell_volume       185.08823
_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 0.75042 0.24958 0.65627 1.00000
  Sm2 Sm 0.24958 0.75042 0.34373 1.00000
  Dy1 Dy 0.74998 0.74998 0.00000 1.00000
  Dy2 Dy 0.25002 0.25002 1.00000 1.00000
  Pb1 Pb 0.25046 0.74954 0.71949 1.00000
  Pb2 Pb 0.74954 0.25046 0.28051 1.00000
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