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Pr8Nd2Pb

Alexandria ALEX

Alex-ID: agm005992487 · Space group: Immm (#71)

Basic Information

Formula
Pr8Nd2Pb
Alex-ID
agm005992487
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
398.18
ų
Cell a
5.7040
Å
Cell b
7.8216
Å
Cell c
10.1528
Å
α angle
112.66
°
β angle
106.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Nd2Pb
Pr
8.00 · 72.7%
Nd
2.00 · 18.2%
Pb
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1165
eV/atom
Formation energy
-0.0140
eV/atom
Corrected total energy
-51.6786
eV
Raw total energy
-51.6786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
14.1657
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C8_1408_spg2

Decomposition

Pr3Nd2Pb3 Pr PrNd2

Computed at

2023-09-29 15:50:20

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: agm005992487).

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 agm005992487
data_agm005992487
_cell_length_a     5.70404
_cell_length_b     7.82164
_cell_length_c     10.15279
_cell_angle_alpha  112.65533
_cell_angle_beta   106.31447
_cell_angle_gamma  90.00000
_cell_volume       398.17775
_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 0.63777 0.86313 0.27555 1.00000
  Pr2 Pr 0.36224 0.58760 0.72447 1.00000
  Pr3 Pr 0.17592 0.17592 0.35184 1.00000
  Pr4 Pr 1.00000 0.26023 0.99999 1.00000
  Pr5 Pr 0.82408 0.82408 0.64816 1.00000
  Pr6 Pr 0.63776 0.41240 0.27553 1.00000
  Pr7 Pr 0.36223 0.13687 0.72445 1.00000
  Pr8 Pr 0.00000 0.73977 0.00001 1.00000
  Nd1 Nd 0.19210 0.69209 0.38421 1.00000
  Nd2 Nd 0.80790 0.30791 0.61579 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
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