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Pr3(Zn2Pb)2

Alexandria ALEX

Alex-ID: agm005612349 · Space group: C2/m (#12)

Basic Information

Formula
Pr3(Zn2Pb)2
Alex-ID
agm005612349
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
226.82
ų
Cell a
4.6717
Å
Cell b
6.2218
Å
Cell c
8.9358
Å
α angle
108.09
°
β angle
90.00
°
γ angle
112.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(Zn2Pb)2
Pr
3.00 · 33.3%
Zn
4.00 · 44.4%
Pb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
-0.4135
eV/atom
Corrected total energy
-30.6032
eV
Raw total energy
-30.6032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6902
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_272_spg12

Decomposition

Pr3Pb4 Pr4Pb3 PrZn4

Computed at

2023-06-29 07:59:35.745045

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: agm005612349).

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 agm005612349
data_agm005612349
_cell_length_a     4.67171
_cell_length_b     6.22175
_cell_length_c     8.93580
_cell_angle_alpha  108.08900
_cell_angle_beta   90.00000
_cell_angle_gamma  112.05110
_cell_volume       226.82066
_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 0.66798 0.33596 0.66973 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.33202 0.66404 0.33027 1.00000
  Zn1 Zn 0.74978 0.49956 0.06231 1.00000
  Zn2 Zn 0.25022 0.50044 0.93769 1.00000
  Zn3 Zn 0.98254 0.96507 0.63352 1.00000
  Zn4 Zn 0.01746 0.03493 0.36648 1.00000
  Pb1 Pb 0.61658 0.23316 0.27908 1.00000
  Pb2 Pb 0.38342 0.76684 0.72092 1.00000
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