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NpPb

Alexandria ALEX

Alex-ID: agm010165692 · Space group: I4_1/amd (#141)

Basic Information

Formula
NpPb
Alex-ID
agm010165692
Elements
2
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
209.93
ų
Cell a
11.7443
Å
Cell b
11.7443
Å
Cell c
11.7443
Å
α angle
158.89
°
β angle
158.89
°
γ angle
30.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpPb
Np
4.00 · 50.0%
Pb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3516
eV/atom
Formation energy
0.3516
eV/atom
Corrected total energy
-63.7833
eV
Raw total energy
-63.7833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
16.6781
Total magnetisation
9.9544
μB

Additional Information

Prototype ID

AB_9805_spg141

Decomposition

Pb Np

Computed at

2024-03-07 12:32:56.782642

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: agm010165692).

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 agm010165692
data_agm010165692
_cell_length_a     11.74431
_cell_length_b     11.74431
_cell_length_c     11.74431
_cell_angle_alpha  158.89352
_cell_angle_beta   158.89352
_cell_angle_gamma  30.02289
_cell_volume       209.92938
_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
  Np1 Np 0.40337 0.90337 0.50000 1.00000
  Np2 Np 0.65337 0.65337 0.00000 1.00000
  Np3 Np 0.34663 0.34663 0.00000 1.00000
  Np4 Np 0.09663 0.59663 0.50000 1.00000
  Pb1 Pb 0.54498 0.04498 0.50000 1.00000
  Pb2 Pb 0.79498 0.79498 0.00000 1.00000
  Pb3 Pb 0.20502 0.20502 0.00000 1.00000
  Pb4 Pb 0.95502 0.45502 0.50000 1.00000
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