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NpNi4B

Alexandria ALEX

Alex-ID: agm002201098 · Space group: P6/mmm (#191)

Basic Information

Formula
NpNi4B
Alex-ID
agm002201098
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
148.78
ų
Cell a
4.9671
Å
Cell b
4.9671
Å
Cell c
6.9631
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpNi4B
Np
2.00 · 16.7%
Ni
8.00 · 66.7%
B
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-0.2373
eV/atom
Corrected total energy
-88.3546
eV
Raw total energy
-88.3546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.7920
Total magnetisation
7.1062
μB

Additional Information

Prototype ID

ABC4_236_spg191

Decomposition

Np2(Ni7B2)3 Np(Ni2B)6 NpNi

Computed at

2023-03-28 08:58:02.130747

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: agm002201098).

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 agm002201098
data_agm002201098
_cell_length_a     4.96707
_cell_length_b     4.96707
_cell_length_c     6.96312
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       148.77676
_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 0.00000 0.00000 0.50000 1.00000
  Np2 Np 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.00000 0.20946 1.00000
  Ni2 Ni 0.00000 0.50000 0.20946 1.00000
  Ni3 Ni 0.66667 0.33333 0.50000 1.00000
  Ni4 Ni 0.33333 0.66667 0.50000 1.00000
  Ni5 Ni 0.50000 0.50000 0.20946 1.00000
  Ni6 Ni 0.00000 0.50000 0.79054 1.00000
  Ni7 Ni 0.50000 0.00000 0.79054 1.00000
  Ni8 Ni 0.50000 0.50000 0.79054 1.00000
  B1 B 0.33333 0.66667 0.00000 1.00000
  B2 B 0.66667 0.33333 0.00000 1.00000
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