Navigation

HEAS Data Platform · Materials Science Database

Pr2YPb3

Alexandria ALEX

Alex-ID: agm005709751 · Space group: Cmmm (#65)

Basic Information

Formula
Pr2YPb3
Alex-ID
agm005709751
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
358.72
ų
Cell a
5.0528
Å
Cell b
8.1243
Å
Cell c
9.1944
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2YPb3
Pr
4.00 · 33.3%
Y
2.00 · 16.7%
Pb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1086
eV/atom
Formation energy
-0.5040
eV/atom
Corrected total energy
-60.3603
eV
Raw total energy
-60.3603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
10.3598
Total magnetisation
0.0060
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Pr2Y3Pb4 Pr3Pb4 Pr4Pb3

Computed at

2023-08-25 10:23:01.189915

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: agm005709751).

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 agm005709751
data_agm005709751
_cell_length_a     5.05284
_cell_length_b     8.12428
_cell_length_c     9.19444
_cell_angle_alpha  89.99922
_cell_angle_beta   89.99749
_cell_angle_gamma  71.88221
_cell_volume       358.72426
_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 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.00000 0.50000 1.00000
  Pr3 Pr 0.33334 0.33332 0.50000 1.00000
  Pr4 Pr 0.66666 0.66668 0.50000 1.00000
  Y1 Y 0.33194 0.33613 1.00000 1.00000
  Y2 Y 0.66806 0.66387 0.00000 1.00000
  Pb1 Pb 0.83152 0.33687 0.75566 1.00000
  Pb2 Pb 0.50003 1.00000 0.24502 1.00000
  Pb3 Pb 0.16848 0.66313 0.24434 1.00000
  Pb4 Pb 0.83162 0.33687 0.24434 1.00000
  Pb5 Pb 0.16838 0.66313 0.75566 1.00000
  Pb6 Pb 0.49997 0.00000 0.75498 1.00000
Get direct link