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Np(Ni2P)6

Alexandria ALEX

Alex-ID: agm003685404 · Space group: R-3m (#166)

Basic Information

Formula
Np(Ni2P)6
Alex-ID
agm003685404
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
239.54
ų
Cell a
6.4313
Å
Cell b
6.4313
Å
Cell c
6.4313
Å
α angle
103.50
°
β angle
103.50
°
γ angle
103.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(Ni2P)6
Np
1.00 · 5.3%
Ni
12.00 · 63.2%
P
6.00 · 31.6%

Energy & Stability

Energy above hull
0.1203
eV/atom
Formation energy
-0.4409
eV/atom
Corrected total energy
-123.1838
eV
Raw total energy
-123.1838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.6473
Total magnetisation
4.7453
μB

Additional Information

Prototype ID

AB6C12_10_spg166

Decomposition

Np2Ni12P7 Ni12P5

Computed at

2022-04-13 05:35:03.360758

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: agm003685404).

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 agm003685404
data_agm003685404
_cell_length_a     6.43129
_cell_length_b     6.43129
_cell_length_c     6.43129
_cell_angle_alpha  103.50497
_cell_angle_beta   103.50497
_cell_angle_gamma  103.50497
_cell_volume       239.54257
_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 0.87312 0.12688 0.50000 1.00000
  Ni2 Ni 0.81987 0.54597 0.54597 1.00000
  Ni3 Ni 0.54597 0.54597 0.81987 1.00000
  Ni4 Ni 0.45403 0.18013 0.45403 1.00000
  Ni5 Ni 0.45403 0.45403 0.18013 1.00000
  Ni6 Ni 0.18013 0.45403 0.45403 1.00000
  Ni7 Ni 0.12688 0.50000 0.87312 1.00000
  Ni8 Ni 0.50000 0.87312 0.12688 1.00000
  Ni9 Ni 0.12688 0.87312 0.50000 1.00000
  Ni10 Ni 0.87312 0.50000 0.12688 1.00000
  Ni11 Ni 0.50000 0.12688 0.87312 1.00000
  Ni12 Ni 0.54597 0.81987 0.54597 1.00000
  P1 P 0.67957 0.23625 0.23625 1.00000
  P2 P 0.23625 0.23625 0.67957 1.00000
  P3 P 0.23625 0.67957 0.23625 1.00000
  P4 P 0.76375 0.76375 0.32043 1.00000
  P5 P 0.32043 0.76375 0.76375 1.00000
  P6 P 0.76375 0.32043 0.76375 1.00000
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