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PrNd2(ZnPb)2

Alexandria ALEX

Alex-ID: agm004552385 · Space group: R-3m (#166)

Basic Information

Formula
PrNd2(ZnPb)2
Alex-ID
agm004552385
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
194.78
ų
Cell a
4.8092
Å
Cell b
4.8092
Å
Cell c
10.1131
Å
α angle
76.24
°
β angle
76.24
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd2(ZnPb)2
Pr
1.00 · 14.3%
Nd
2.00 · 28.6%
Zn
2.00 · 28.6%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2528
eV/atom
Formation energy
-0.2386
eV/atom
Corrected total energy
-25.9720
eV
Raw total energy
-25.9720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2885
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D2_141_spg166

Decomposition

NdZn2 Pr2Nd3Pb4 Pr3Pb4 Nd4Pb3

Computed at

2022-06-23 04:09:39.303847

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: agm004552385).

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 agm004552385
data_agm004552385
_cell_length_a     4.80922
_cell_length_b     4.80922
_cell_length_c     10.11305
_cell_angle_alpha  76.24486
_cell_angle_beta   76.24486
_cell_angle_gamma  60.00000
_cell_volume       194.77958
_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
  Nd1 Nd 0.13232 0.13232 0.60306 1.00000
  Nd2 Nd 0.86768 0.86768 0.39694 1.00000
  Zn1 Zn 0.57510 0.57510 0.27471 1.00000
  Zn2 Zn 0.42490 0.42490 0.72529 1.00000
  Pb1 Pb 0.73069 0.73069 0.80792 1.00000
  Pb2 Pb 0.26931 0.26931 0.19208 1.00000
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