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NiP

Alexandria ALEX

Alex-ID: agm005493764 · Space group: Pnma (#62)

Basic Information

Formula
NiP
Alex-ID
agm005493764
Elements
2
Sites
8
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
108.13
ų
Cell a
3.6366
Å
Cell b
4.6027
Å
Cell c
6.4599
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiP
Ni
4.00 · 50.0%
P
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1656
eV/atom
Formation energy
-0.2848
eV/atom
Corrected total energy
-47.0532
eV
Raw total energy
-47.0532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0917
eV
DOS at Fermi level
4.3020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_40_spg62

Decomposition

Ni5P4 NiP2

Computed at

2023-03-19 03:21:34.348358

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: agm005493764).

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 agm005493764
data_agm005493764
_cell_length_a     3.63657
_cell_length_b     4.60270
_cell_length_c     6.45991
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       108.12636
_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
  Ni1 Ni 0.25000 0.90899 0.65848 1.00000
  Ni2 Ni 0.75000 0.59101 0.15848 1.00000
  Ni3 Ni 0.25000 0.40899 0.84152 1.00000
  Ni4 Ni 0.75000 0.09101 0.34152 1.00000
  P1 P 0.25000 0.78842 0.32588 1.00000
  P2 P 0.75000 0.71158 0.82588 1.00000
  P3 P 0.25000 0.28842 0.17412 1.00000
  P4 P 0.75000 0.21158 0.67412 1.00000
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