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NpPbO4

Alexandria ALEX

Alex-ID: agm081479950 · Space group: C2/c (#15)

Basic Information

Formula
NpPbO4
Alex-ID
agm081479950
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
203.85
ų
Cell a
6.8421
Å
Cell b
6.8421
Å
Cell c
6.1004
Å
α angle
80.33
°
β angle
99.67
°
γ angle
133.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpPbO4
Np
2.00 · 16.7%
Pb
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.7592
eV/atom
Corrected total energy
-106.0746
eV
Raw total energy
-100.4563
eV

Electronic Structure

Indirect band gap
0.4450
eV
Direct band gap
0.4471
eV
DOS at Fermi level
1.3567
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC4_13_spg2

Decomposition

NpPbO4

Computed at

2025-02-25 13:39:06

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: agm081479950).

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 agm081479950
data_agm081479950
_cell_length_a     6.84212
_cell_length_b     6.84212
_cell_length_c     6.10037
_cell_angle_alpha  80.33311
_cell_angle_beta   99.66689
_cell_angle_gamma  133.44465
_cell_volume       203.85329
_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 0.00000 0.50000 0.50000 1.00000
  Pb1 Pb 0.77673 0.77673 0.75000 1.00000
  Pb2 Pb 0.22327 0.22327 0.25000 1.00000
  O1 O 0.32971 0.72229 0.78094 1.00000
  O2 O 0.67029 0.27771 0.21906 1.00000
  O3 O 0.80067 0.00765 0.05185 1.00000
  O4 O 0.19933 0.99235 0.94815 1.00000
  O5 O 0.99235 0.19933 0.55185 1.00000
  O6 O 0.00765 0.80067 0.44815 1.00000
  O7 O 0.72229 0.32971 0.71906 1.00000
  O8 O 0.27771 0.67029 0.28094 1.00000
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