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Np(Ni3P2)2

Alexandria ALEX

Alex-ID: agm003662091 · Space group: I-42m (#121)

Basic Information

Formula
Np(Ni3P2)2
Alex-ID
agm003662091
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
149.02
ų
Cell a
5.8678
Å
Cell b
5.8678
Å
Cell c
5.8678
Å
α angle
95.67
°
β angle
116.78
°
γ angle
116.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(Ni3P2)2
Np
1.00 · 9.1%
Ni
6.00 · 54.5%
P
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0988
eV/atom
Formation energy
-0.5153
eV/atom
Corrected total energy
-74.9521
eV
Raw total energy
-74.9521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
14.8563
Total magnetisation
4.2760
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Np2Ni12P7 Np(NiP)2 Ni5P4

Computed at

2022-04-26 12:32:51.204496

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: agm003662091).

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 agm003662091
data_agm003662091
_cell_length_a     5.86782
_cell_length_b     5.86782
_cell_length_c     5.86782
_cell_angle_alpha  95.67106
_cell_angle_beta   116.78163
_cell_angle_gamma  116.78163
_cell_volume       149.02123
_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
  Ni1 Ni 0.00000 0.77307 0.48066 1.00000
  Ni2 Ni 0.00000 0.48066 0.77307 1.00000
  Ni3 Ni 0.70759 0.22693 0.22693 1.00000
  Ni4 Ni 0.50000 0.00000 0.50000 1.00000
  Ni5 Ni 0.29241 0.51934 0.51934 1.00000
  Ni6 Ni 0.50000 0.50000 0.00000 1.00000
  P1 P 0.00000 0.13865 0.56525 1.00000
  P2 P 0.57340 0.43475 0.43475 1.00000
  P3 P 0.00000 0.56525 0.13865 1.00000
  P4 P 0.42660 0.86135 0.86135 1.00000
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