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Pr3Zr2Pb3

Alexandria ALEX

Alex-ID: agm010088694 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Pr3Zr2Pb3
Alex-ID
agm010088694
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
461.91
ų
Cell a
9.2373
Å
Cell b
9.2373
Å
Cell c
6.2507
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Zr2Pb3
Pr
6.00 · 37.5%
Zr
4.00 · 25.0%
Pb
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0419
eV/atom
Formation energy
-0.4046
eV/atom
Corrected total energy
-91.6196
eV
Raw total energy
-91.6196
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.1671
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3C3_61_spg193

Decomposition

Zr2Pb Pr4Pb3 Zr

Computed at

2024-05-17 09:01:29.249515

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: agm010088694).

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 agm010088694
data_agm010088694
_cell_length_a     9.23731
_cell_length_b     9.23731
_cell_length_c     6.25074
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       461.90580
_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 0.24336 0.24336 0.25000 1.00000
  Pr2 Pr 0.75664 0.00000 0.25000 1.00000
  Pr3 Pr 0.00000 0.75664 0.25000 1.00000
  Pr4 Pr 0.75664 0.75664 0.75000 1.00000
  Pr5 Pr 0.24336 0.00000 0.75000 1.00000
  Pr6 Pr 0.00000 0.24336 0.75000 1.00000
  Zr1 Zr 0.33333 0.66667 0.00000 1.00000
  Zr2 Zr 0.66667 0.33333 0.50000 1.00000
  Zr3 Zr 0.66667 0.33333 0.00000 1.00000
  Zr4 Zr 0.33333 0.66667 0.50000 1.00000
  Pb1 Pb 0.59757 0.59757 0.25000 1.00000
  Pb2 Pb 0.40243 0.00000 0.25000 1.00000
  Pb3 Pb 0.00000 0.40243 0.25000 1.00000
  Pb4 Pb 0.40243 0.40243 0.75000 1.00000
  Pb5 Pb 0.59757 0.00000 0.75000 1.00000
  Pb6 Pb 0.00000 0.59757 0.75000 1.00000
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