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Pr5NdPb6

Alexandria ALEX

Alex-ID: agm006116815 · Space group: Cmmm (#65)

Basic Information

Formula
Pr5NdPb6
Alex-ID
agm006116815
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
367.64
ų
Cell a
5.0912
Å
Cell b
9.2932
Å
Cell c
8.1512
Å
α angle
90.00
°
β angle
72.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5NdPb6
Pr
5.00 · 41.7%
Pb
6.00 · 50.0%
Nd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0692
eV/atom
Formation energy
-0.5255
eV/atom
Corrected total energy
-57.2476
eV
Raw total energy
-57.2476
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
10.4103
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Pr2Nd3Pb4 Pr3Pb4 Pr4Pb3

Computed at

2023-09-18 05:09:46.306096

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: agm006116815).

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 agm006116815
data_agm006116815
_cell_length_a     5.09116
_cell_length_b     9.29323
_cell_length_c     8.15116
_cell_angle_alpha  90.00121
_cell_angle_beta   72.41758
_cell_angle_gamma  90.00456
_cell_volume       367.64192
_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 0.66669 0.50000 0.66656 1.00000
  Pr2 Pr 0.33358 1.00000 0.33282 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Pr4 Pr 0.66642 0.00000 0.66718 1.00000
  Pr5 Pr 0.33331 0.50000 0.33344 1.00000
  Pb1 Pb 0.83376 0.75054 0.33252 1.00000
  Pb2 Pb 0.83377 0.24946 0.33252 1.00000
  Pb3 Pb 0.50001 0.24938 0.00000 1.00000
  Pb4 Pb 0.49999 0.75062 1.00000 1.00000
  Pb5 Pb 0.16623 0.75054 0.66748 1.00000
  Pb6 Pb 0.16624 0.24946 0.66748 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
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