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Pr4Si2Pb5

Alexandria ALEX

Alex-ID: agm005682334 · Space group: P2/m (#10)

Basic Information

Formula
Pr4Si2Pb5
Alex-ID
agm005682334
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
318.76
ų
Cell a
4.3448
Å
Cell b
7.8332
Å
Cell c
9.4162
Å
α angle
95.91
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Si2Pb5
Pr
4.00 · 36.4%
Si
2.00 · 18.2%
Pb
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0758
eV/atom
Formation energy
-0.4896
eV/atom
Corrected total energy
-53.9089
eV
Raw total energy
-53.9089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0760
eV
DOS at Fermi level
4.4811
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_108_spg10

Decomposition

Pr3Pb4 Pr10Si17 PrPb3

Computed at

2023-06-22 14:15:02.400639

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: agm005682334).

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 agm005682334
data_agm005682334
_cell_length_a     4.34476
_cell_length_b     7.83320
_cell_length_c     9.41619
_cell_angle_alpha  95.91366
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       318.75969
_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 0.50000 0.22119 0.41275 1.00000
  Pr2 Pr 0.50000 0.79127 0.15199 1.00000
  Pr3 Pr 0.50000 0.77881 0.58725 1.00000
  Pr4 Pr 0.50000 0.20873 0.84801 1.00000
  Si1 Si 0.00000 0.91956 0.38498 1.00000
  Si2 Si 0.00000 0.08044 0.61502 1.00000
  Pb1 Pb 0.00000 0.45126 0.65991 1.00000
  Pb2 Pb 0.00000 0.86182 0.86597 1.00000
  Pb3 Pb 0.00000 0.50000 0.00000 1.00000
  Pb4 Pb 0.00000 0.13818 0.13403 1.00000
  Pb5 Pb 0.00000 0.54874 0.34009 1.00000
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