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Np8B6Pb

Alexandria ALEX

Alex-ID: agm072117899 · Space group: R-3 (#148)

Basic Information

Formula
Np8B6Pb
Alex-ID
agm072117899
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
242.45
ų
Cell a
6.2702
Å
Cell b
6.2702
Å
Cell c
6.2702
Å
α angle
83.77
°
β angle
83.77
°
γ angle
83.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np8B6Pb
Np
8.00 · 53.3%
B
6.00 · 40.0%
Pb
1.00 · 6.7%

Energy & Stability

Energy above hull
0.4410
eV/atom
Formation energy
0.1995
eV/atom
Corrected total energy
-144.3065
eV
Raw total energy
-144.3065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
25.1950
Total magnetisation
9.6766
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

NpB2 Np Pb

Computed at

2024-10-11 09:22:02.672286

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: agm072117899).

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 agm072117899
data_agm072117899
_cell_length_a     6.27018
_cell_length_b     6.27018
_cell_length_c     6.27018
_cell_angle_alpha  83.77426
_cell_angle_beta   83.77426
_cell_angle_gamma  83.77426
_cell_volume       242.44581
_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 0.25129 0.25129 0.25129 1.00000
  Np2 Np 0.74871 0.74871 0.74871 1.00000
  Np3 Np 0.80214 0.05475 0.48550 1.00000
  Np4 Np 0.48550 0.80214 0.05475 1.00000
  Np5 Np 0.05475 0.48550 0.80214 1.00000
  Np6 Np 0.19786 0.94525 0.51450 1.00000
  Np7 Np 0.51450 0.19786 0.94525 1.00000
  Np8 Np 0.94525 0.51450 0.19786 1.00000
  B1 B 0.31617 0.56982 0.42235 1.00000
  B2 B 0.42235 0.31617 0.56982 1.00000
  B3 B 0.56982 0.42235 0.31617 1.00000
  B4 B 0.68383 0.43018 0.57765 1.00000
  B5 B 0.57765 0.68383 0.43018 1.00000
  B6 B 0.43018 0.57765 0.68383 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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