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HEAS Data Platform · Materials Science Database

NpNi5P3

Alexandria ALEX

Alex-ID: agm012549752 · Space group: P2_1/m (#11)

Basic Information

Formula
NpNi5P3
Alex-ID
agm012549752
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
228.26
ų
Cell a
3.7005
Å
Cell b
6.7951
Å
Cell c
9.2430
Å
α angle
79.15
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpNi5P3
Np
2.00 · 11.1%
Ni
10.00 · 55.6%
P
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-0.6437
eV/atom
Corrected total energy
-127.7654
eV
Raw total energy
-127.7654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
22.6909
Total magnetisation
7.9172
μB

Additional Information

Prototype ID

AB3C5_88_spg11

Decomposition

NpNi5P3

Computed at

2024-11-01 01:01:21.607898

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: agm012549752).

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 agm012549752
data_agm012549752
_cell_length_a     3.70054
_cell_length_b     6.79510
_cell_length_c     9.24300
_cell_angle_alpha  79.14643
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       228.26210
_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 0.75000 0.30707 0.28366 1.00000
  Np2 Np 0.25000 0.69293 0.71634 1.00000
  Ni1 Ni 0.75000 0.81231 0.22770 1.00000
  Ni2 Ni 0.25000 0.18769 0.77230 1.00000
  Ni3 Ni 0.75000 0.62788 0.99734 1.00000
  Ni4 Ni 0.25000 0.37212 0.00266 1.00000
  Ni5 Ni 0.75000 0.03678 0.59015 1.00000
  Ni6 Ni 0.25000 0.96322 0.40985 1.00000
  Ni7 Ni 0.75000 0.41915 0.59497 1.00000
  Ni8 Ni 0.25000 0.58085 0.40503 1.00000
  Ni9 Ni 0.75000 0.11886 0.01333 1.00000
  Ni10 Ni 0.25000 0.88114 0.98667 1.00000
  P1 P 0.75000 0.93314 0.83560 1.00000
  P2 P 0.25000 0.06686 0.16440 1.00000
  P3 P 0.75000 0.75550 0.47490 1.00000
  P4 P 0.25000 0.24450 0.52510 1.00000
  P5 P 0.75000 0.39866 0.84633 1.00000
  P6 P 0.25000 0.60134 0.15367 1.00000
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