Navigation

HEAS Data Platform · Materials Science Database

Nd2Pu2Pb3

Alexandria ALEX

Alex-ID: agm005562529 · Space group: Cmmm (#65)

Basic Information

Formula
Nd2Pu2Pb3
Alex-ID
agm005562529
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
203.05
ų
Cell a
4.7080
Å
Cell b
3.5341
Å
Cell c
12.4284
Å
α angle
90.00
°
β angle
79.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Pu2Pb3
Nd
2.00 · 28.6%
Pu
2.00 · 28.6%
Pb
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1113
eV/atom
Formation energy
-0.2606
eV/atom
Corrected total energy
-51.1576
eV
Raw total energy
-51.1576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3937
Total magnetisation
11.8457
μB

Additional Information

Prototype ID

A2B2C3_200_spg65

Decomposition

PuPb Pu NdPb

Computed at

2023-06-09 10:57:27.126689

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: agm005562529).

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 agm005562529
data_agm005562529
_cell_length_a     4.70795
_cell_length_b     3.53414
_cell_length_c     12.42842
_cell_angle_alpha  90.00000
_cell_angle_beta   79.08207
_cell_angle_gamma  90.00000
_cell_volume       203.04817
_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
  Nd1 Nd 0.57644 0.50000 0.84712 1.00000
  Nd2 Nd 0.42356 0.50000 0.15288 1.00000
  Pu1 Pu 0.71481 0.50000 0.57038 1.00000
  Pu2 Pu 0.28519 0.50000 0.42962 1.00000
  Pb1 Pb 0.84566 0.00000 0.30868 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
  Pb3 Pb 0.15434 0.00000 0.69132 1.00000
Get direct link