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Pr2Sn3Pb

Alexandria ALEX

Alex-ID: agm032671192 · Space group: Cmmm (#65)

Basic Information

Formula
Pr2Sn3Pb
Alex-ID
agm032671192
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
174.26
ų
Cell a
4.5027
Å
Cell b
4.7591
Å
Cell c
8.4504
Å
α angle
90.00
°
β angle
105.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sn3Pb
Pr
2.00 · 33.3%
Sn
3.00 · 50.0%
Pb
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-0.5972
eV/atom
Corrected total energy
-28.8678
eV
Raw total energy
-28.8678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
3.1846
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_57_spg65

Decomposition

PrSn2 Pr3Sn4 PrPb3

Computed at

2025-04-13 17:40:10

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: agm032671192).

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 agm032671192
data_agm032671192
_cell_length_a     4.50269
_cell_length_b     4.75908
_cell_length_c     8.45037
_cell_angle_alpha  90.00000
_cell_angle_beta   105.76970
_cell_angle_gamma  90.00000
_cell_volume       174.26426
_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 0.35329 0.50000 0.20648 1.00000
  Pr2 Pr 0.64671 0.50000 0.79352 1.00000
  Sn1 Sn 0.18498 0.00000 0.87104 1.00000
  Sn2 Sn 0.81502 0.00000 0.12896 1.00000
  Sn3 Sn 0.00000 0.50000 0.50000 1.00000
  Pb1 Pb 0.50000 0.00000 0.50000 1.00000
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