Navigation

HEAS Data Platform · Materials Science Database

Np3Ni13B2

Alexandria ALEX

Alex-ID: agm007887191 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Np3Ni13B2
Alex-ID
agm007887191
Elements
3
Sites
18
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
229.62
ų
Cell a
4.9114
Å
Cell b
4.9114
Å
Cell c
10.9921
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3Ni13B2
Np
3.00 · 16.7%
Ni
13.00 · 72.2%
B
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-0.2005
eV/atom
Corrected total energy
-130.9766
eV
Raw total energy
-130.9766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
39.0266
Total magnetisation
8.7189
μB

Additional Information

Prototype ID

A2B3C13_1_spg191

Decomposition

NpNi3 Np2(Ni7B2)3 NpNi

Computed at

2024-12-10 12:57:52

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: agm007887191).

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 agm007887191
data_agm007887191
_cell_length_a     4.91136
_cell_length_b     4.91136
_cell_length_c     10.99209
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       229.62241
_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 0.00000 1.00000
  Np2 Np 0.00000 0.00000 0.33198 1.00000
  Np3 Np 0.00000 0.00000 0.66802 1.00000
  Ni1 Ni 0.50000 0.00000 0.50000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  Ni3 Ni 0.00000 0.50000 0.50000 1.00000
  Ni4 Ni 0.33333 0.66667 0.31915 1.00000
  Ni5 Ni 0.66667 0.33333 0.31915 1.00000
  Ni6 Ni 0.66667 0.33333 0.68085 1.00000
  Ni7 Ni 0.33333 0.66667 0.68085 1.00000
  Ni8 Ni 0.50000 0.00000 0.13455 1.00000
  Ni9 Ni 0.50000 0.50000 0.13455 1.00000
  Ni10 Ni 0.00000 0.50000 0.13455 1.00000
  Ni11 Ni 0.50000 0.00000 0.86545 1.00000
  Ni12 Ni 0.50000 0.50000 0.86545 1.00000
  Ni13 Ni 0.00000 0.50000 0.86545 1.00000
  B1 B 0.33333 0.66667 0.00000 1.00000
  B2 B 0.66667 0.33333 0.00000 1.00000
Get direct link