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Pr2Sm8Pb

Alexandria ALEX

Alex-ID: agm003533919 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Sm8Pb
Alex-ID
agm003533919
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
364.73
ų
Cell a
5.0372
Å
Cell b
8.1065
Å
Cell c
9.5910
Å
α angle
104.62
°
β angle
105.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sm8Pb
Pr
2.00 · 18.2%
Sm
8.00 · 72.7%
Pb
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0643
eV/atom
Formation energy
-0.0706
eV/atom
Corrected total energy
-51.8406
eV
Raw total energy
-51.8406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
14.6944
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_278_spg12

Decomposition

Pr3Sm2Pb3 PrSm4 Sm5Pb3

Computed at

2022-03-17 06:26:34.303653

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: agm003533919).

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 agm003533919
data_agm003533919
_cell_length_a     5.03719
_cell_length_b     8.10653
_cell_length_c     9.59102
_cell_angle_alpha  104.62385
_cell_angle_beta   105.22436
_cell_angle_gamma  90.00000
_cell_volume       364.73150
_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 0.77759 0.36529 0.55518 1.00000
  Pr2 Pr 0.22241 0.63471 0.44482 1.00000
  Sm1 Sm 0.41117 0.55961 0.82235 1.00000
  Sm2 Sm 0.67918 0.90775 0.35836 1.00000
  Sm3 Sm 0.86416 0.82231 0.72831 1.00000
  Sm4 Sm 0.95636 0.27305 0.91271 1.00000
  Sm5 Sm 0.13584 0.17769 0.27169 1.00000
  Sm6 Sm 0.32082 0.09225 0.64164 1.00000
  Sm7 Sm 0.58883 0.44039 0.17765 1.00000
  Sm8 Sm 0.04364 0.72695 0.08729 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
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