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Np4H2Pb3

Alexandria ALEX

Alex-ID: agm006355252 · Space group: C2/m (#12)

Basic Information

Formula
Np4H2Pb3
Alex-ID
agm006355252
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
178.76
ų
Cell a
6.2993
Å
Cell b
6.2993
Å
Cell c
8.9524
Å
α angle
74.59
°
β angle
74.59
°
γ angle
31.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np4H2Pb3
Np
4.00 · 44.4%
H
2.00 · 22.2%
Pb
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1679
eV/atom
Formation energy
0.0634
eV/atom
Corrected total energy
-68.7965
eV
Raw total energy
-68.7965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
11.2494
Total magnetisation
3.3318
μB

Additional Information

Prototype ID

A2B3C4_28_spg12

Decomposition

NpH3 Np Pb

Computed at

2024-02-24 03:13:40

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: agm006355252).

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 agm006355252
data_agm006355252
_cell_length_a     6.29926
_cell_length_b     6.29926
_cell_length_c     8.95244
_cell_angle_alpha  74.59430
_cell_angle_beta   74.59430
_cell_angle_gamma  31.57160
_cell_volume       178.76228
_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 0.26771 0.26771 0.58397 1.00000
  Np2 Np 0.73229 0.73229 0.41603 1.00000
  Np3 Np 0.19024 0.19024 0.07623 1.00000
  Np4 Np 0.80976 0.80976 0.92377 1.00000
  H1 H 0.35348 0.35348 0.76647 1.00000
  H2 H 0.64652 0.64652 0.23353 1.00000
  Pb1 Pb 0.43361 0.43361 0.18173 1.00000
  Pb2 Pb 0.00000 0.00000 0.50000 1.00000
  Pb3 Pb 0.56639 0.56639 0.81827 1.00000
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