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Np3Ni3Bi4

Alexandria ALEX

Alex-ID: agm005681567 · Space group: I-43d (#220)

Alexandria Database API

Basic Information

Formula
Np3Ni3Bi4
Alex-ID
agm005681567
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
450.82
ų
Cell a
8.3665
Å
Cell b
8.3665
Å
Cell c
8.3665
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3Ni3Bi4
Np
6.00 · 30.0%
Ni
6.00 · 30.0%
Bi
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0322
eV/atom
Formation energy
-0.0718
eV/atom
Corrected total energy
-144.8311
eV
Raw total energy
-144.8311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
74.3079
Total magnetisation
19.4288
μB

Additional Information

Prototype ID

A3B3C4_1_spg220

Decomposition

NpNi NiBi2 Np2Bi

Computed at

2023-06-30 12:25:30.548762

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: agm005681567).

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 agm005681567
data_agm005681567
_cell_length_a     8.36646
_cell_length_b     8.36646
_cell_length_c     8.36646
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       450.82071
_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 0.62500 0.75000 0.87500 1.00000
  Np2 Np 0.87500 0.25000 0.62500 1.00000
  Np3 Np 0.12500 0.37500 0.25000 1.00000
  Np4 Np 0.37500 0.12500 0.75000 1.00000
  Np5 Np 0.25000 0.87500 0.12500 1.00000
  Np6 Np 0.75000 0.62500 0.37500 1.00000
  Ni1 Ni 0.12500 0.75000 0.37500 1.00000
  Ni2 Ni 0.37500 0.25000 0.12500 1.00000
  Ni3 Ni 0.62500 0.87500 0.25000 1.00000
  Ni4 Ni 0.87500 0.62500 0.75000 1.00000
  Ni5 Ni 0.25000 0.37500 0.62500 1.00000
  Ni6 Ni 0.75000 0.12500 0.87500 1.00000
  Bi1 Bi 0.00000 0.00000 0.33477 1.00000
  Bi2 Bi 0.50000 0.33477 0.50000 1.00000
  Bi3 Bi 0.66523 0.16523 0.16523 1.00000
  Bi4 Bi 0.00000 0.00000 0.83477 1.00000
  Bi5 Bi 0.83477 0.50000 1.00000 1.00000
  Bi6 Bi 0.50000 0.83477 0.50000 1.00000
  Bi7 Bi 0.33477 0.50000 1.00000 1.00000
  Bi8 Bi 0.16523 0.66523 0.66523 1.00000
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