Navigation

HEAS Data Platform · Materials Science Database

Pr8Nd2Pb

Alexandria ALEX

Alex-ID: agm003533911 · Space group: C2/m (#12)

Basic Information

Formula
Pr8Nd2Pb
Alex-ID
agm003533911
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
382.11
ų
Cell a
5.1029
Å
Cell b
8.2534
Å
Cell c
9.7430
Å
α angle
104.69
°
β angle
105.18
°
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
0.0529
eV/atom
Formation energy
-0.0776
eV/atom
Corrected total energy
-52.3781
eV
Raw total energy
-52.3781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
15.0629
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_278_spg12

Decomposition

Pr3Nd2Pb3 Pr PrNd2

Computed at

2022-03-17 06:47:25.528534

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: agm003533911).

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 agm003533911
data_agm003533911
_cell_length_a     5.10291
_cell_length_b     8.25343
_cell_length_c     9.74303
_cell_angle_alpha  104.68704
_cell_angle_beta   105.18135
_cell_angle_gamma  90.00000
_cell_volume       382.11230
_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 0.41018 0.55934 0.82036 1.00000
  Pr2 Pr 0.67706 0.90825 0.35413 1.00000
  Pr3 Pr 0.86260 0.82067 0.72520 1.00000
  Pr4 Pr 0.95680 0.26890 0.91360 1.00000
  Pr5 Pr 0.13740 0.17933 0.27480 1.00000
  Pr6 Pr 0.32294 0.09175 0.64587 1.00000
  Pr7 Pr 0.58982 0.44066 0.17964 1.00000
  Pr8 Pr 0.04320 0.73110 0.08640 1.00000
  Nd1 Nd 0.77610 0.36630 0.55219 1.00000
  Nd2 Nd 0.22390 0.63370 0.44781 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
Get direct link