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Pr6Si2Pb

Alexandria ALEX

Alex-ID: agm005696258 · Space group: Immm (#71)

Basic Information

Formula
Pr6Si2Pb
Alex-ID
agm005696258
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
543.15
ų
Cell a
8.9161
Å
Cell b
8.9161
Å
Cell c
8.9161
Å
α angle
105.31
°
β angle
110.20
°
γ angle
112.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Si2Pb
Pr
12.00 · 66.7%
Si
4.00 · 22.2%
Pb
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0129
eV/atom
Formation energy
-0.4984
eV/atom
Corrected total energy
-95.4873
eV
Raw total energy
-95.4873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
17.5420
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C6_160_spg71

Decomposition

Pr5Si2Pb Pr

Computed at

2023-07-09 13:38:46.646122

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: agm005696258).

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 agm005696258
data_agm005696258
_cell_length_a     8.91611
_cell_length_b     8.91611
_cell_length_c     8.91611
_cell_angle_alpha  105.31385
_cell_angle_beta   110.19695
_cell_angle_gamma  112.99468
_cell_volume       543.15345
_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 0.52971 0.71981 0.80990 1.00000
  Pr2 Pr 0.47029 0.28019 0.19010 1.00000
  Pr3 Pr 0.09009 0.28019 0.80990 1.00000
  Pr4 Pr 0.90991 0.71981 0.19010 1.00000
  Pr5 Pr 0.79106 0.76299 0.55405 1.00000
  Pr6 Pr 0.20894 0.23701 0.44595 1.00000
  Pr7 Pr 0.20894 0.76299 0.97192 1.00000
  Pr8 Pr 0.79106 0.23701 0.02808 1.00000
  Pr9 Pr 0.70535 0.38687 0.68152 1.00000
  Pr10 Pr 0.29465 0.61313 0.31848 1.00000
  Pr11 Pr 0.29465 0.97617 0.68152 1.00000
  Pr12 Pr 0.70535 0.02383 0.31848 1.00000
  Si1 Si 0.50000 0.38955 0.88955 1.00000
  Si2 Si 0.50000 0.61045 0.11045 1.00000
  Si3 Si 0.62089 0.00000 0.62089 1.00000
  Si4 Si 0.37911 1.00000 0.37911 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
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