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Np3(ZnPb)2

Alexandria ALEX

Alex-ID: agm009757252 · Space group: C2/m (#12)

Basic Information

Formula
Np3(ZnPb)2
Alex-ID
agm009757252
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
151.39
ų
Cell a
5.9038
Å
Cell b
5.9029
Å
Cell c
7.1589
Å
α angle
86.17
°
β angle
93.82
°
γ angle
142.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3(ZnPb)2
Np
3.00 · 42.9%
Zn
2.00 · 28.6%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1915
eV/atom
Formation energy
0.1744
eV/atom
Corrected total energy
-47.5742
eV
Raw total energy
-47.5742
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
13.0169
Total magnetisation
6.3251
μB

Additional Information

Prototype ID

A2B2C3_571_spg12

Decomposition

Np2Zn17 Np Pb

Computed at

2024-03-08 23:04:35.786699

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: agm009757252).

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 agm009757252
data_agm009757252
_cell_length_a     5.90380
_cell_length_b     5.90295
_cell_length_c     7.15887
_cell_angle_alpha  86.16795
_cell_angle_beta   93.82109
_cell_angle_gamma  142.53294
_cell_volume       151.38572
_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 0.50000 0.00000 0.00000 1.00000
  Np2 Np 0.93605 0.56434 0.78666 1.00000
  Np3 Np 0.06395 0.43566 0.21334 1.00000
  Zn1 Zn 0.21979 0.28064 0.88093 1.00000
  Zn2 Zn 0.78021 0.71936 0.11907 1.00000
  Pb1 Pb 0.64198 0.85846 0.58662 1.00000
  Pb2 Pb 0.35802 0.14154 0.41338 1.00000
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