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Pr(SmPb)3

Alexandria ALEX

Alex-ID: agm048049862 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula
Pr(SmPb)3
Alex-ID
agm048049862
Elements
3
Sites
28
Space group
P2_13 (#198)
Crystal system
cubic
Volume
897.82
ų
Cell a
9.6471
Å
Cell b
9.6471
Å
Cell c
9.6471
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(SmPb)3
Pr
4.00 · 14.3%
Sm
12.00 · 42.9%
Pb
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0124
eV/atom
Formation energy
-0.5690
eV/atom
Corrected total energy
-136.2510
eV
Raw total energy
-136.2510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3976
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_4_spg198

Decomposition

Pr2Sm3Pb4 Sm5Pb3 Sm4Pb3

Computed at

2025-02-22 02:42:56

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: agm048049862).

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 agm048049862
data_agm048049862
_cell_length_a     9.64708
_cell_length_b     9.64708
_cell_length_c     9.64708
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       897.81535
_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
  Pr1 Pr 0.56838 0.06838 0.43162 1.00000
  Pr2 Pr 0.43162 0.56838 0.06838 1.00000
  Pr3 Pr 0.93162 0.93162 0.93162 1.00000
  Pr4 Pr 0.06838 0.43162 0.56838 1.00000
  Sm1 Sm 0.31898 0.81898 0.68102 1.00000
  Sm2 Sm 0.42907 0.42907 0.42907 1.00000
  Sm3 Sm 0.31938 0.18062 0.81938 1.00000
  Sm4 Sm 0.68102 0.31898 0.81898 1.00000
  Sm5 Sm 0.68062 0.68062 0.68062 1.00000
  Sm6 Sm 0.81938 0.31938 0.18062 1.00000
  Sm7 Sm 0.57093 0.92907 0.07093 1.00000
  Sm8 Sm 0.81898 0.68102 0.31898 1.00000
  Sm9 Sm 0.18062 0.81938 0.31938 1.00000
  Sm10 Sm 0.18102 0.18102 0.18102 1.00000
  Sm11 Sm 0.07093 0.57093 0.92907 1.00000
  Sm12 Sm 0.92907 0.07093 0.57093 1.00000
  Pb1 Pb 0.24698 0.12326 0.50041 1.00000
  Pb2 Pb 0.37674 0.49959 0.74698 1.00000
  Pb3 Pb 0.50041 0.24698 0.12326 1.00000
  Pb4 Pb 0.62326 0.99959 0.75302 1.00000
  Pb5 Pb 0.75302 0.62326 0.99959 1.00000
  Pb6 Pb 0.74698 0.37674 0.49959 1.00000
  Pb7 Pb 0.49959 0.74698 0.37674 1.00000
  Pb8 Pb 0.87674 0.00041 0.25302 1.00000
  Pb9 Pb 0.99959 0.75302 0.62326 1.00000
  Pb10 Pb 0.12326 0.50041 0.24698 1.00000
  Pb11 Pb 0.25302 0.87674 0.00041 1.00000
  Pb12 Pb 0.00041 0.25302 0.87674 1.00000
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