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Np(PbO2)3

Alexandria ALEX

Alex-ID: agm003579441 · Space group: P2_1/c (#14)

Basic Information

Formula
Np(PbO2)3
Alex-ID
agm003579441
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
342.30
ų
Cell a
5.9774
Å
Cell b
6.5041
Å
Cell c
8.8071
Å
α angle
90.00
°
β angle
88.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(PbO2)3
Np
2.00 · 10.0%
Pb
6.00 · 30.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
-2.2317
eV/atom
Corrected total energy
-152.2644
eV
Raw total energy
-143.8370
eV

Electronic Structure

Indirect band gap
0.6917
eV
Direct band gap
0.7099
eV
DOS at Fermi level
-0.4934
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB3C6_18_spg14

Decomposition

NpPb2O5 PbO

Computed at

2022-03-31 21:34:16.074300

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: agm003579441).

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 agm003579441
data_agm003579441
_cell_length_a     5.97740
_cell_length_b     6.50409
_cell_length_c     8.80708
_cell_angle_alpha  90.00000
_cell_angle_beta   88.62788
_cell_angle_gamma  90.00000
_cell_volume       342.29970
_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 0.50000 0.50000 1.00000
  Np2 Np 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.49581 0.95531 0.77324 1.00000
  Pb2 Pb 0.50000 0.50000 0.00000 1.00000
  Pb3 Pb 0.50419 0.04469 0.22676 1.00000
  Pb4 Pb 0.99581 0.54469 0.27324 1.00000
  Pb5 Pb 0.00000 0.00000 0.50000 1.00000
  Pb6 Pb 0.00419 0.45531 0.72676 1.00000
  O1 O 0.69042 0.15578 0.97211 1.00000
  O2 O 0.65193 0.24115 0.57007 1.00000
  O3 O 0.61376 0.43397 0.27306 1.00000
  O4 O 0.38624 0.56603 0.72694 1.00000
  O5 O 0.34807 0.75885 0.42993 1.00000
  O6 O 0.30958 0.84422 0.02789 1.00000
  O7 O 0.19042 0.34422 0.47211 1.00000
  O8 O 0.15193 0.25885 0.07007 1.00000
  O9 O 0.11376 0.06603 0.77306 1.00000
  O10 O 0.88624 0.93397 0.22694 1.00000
  O11 O 0.84807 0.74115 0.92993 1.00000
  O12 O 0.80958 0.65578 0.52789 1.00000
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