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Ni4P

Alexandria ALEX

Alex-ID: agm005528352 · Space group: I-43m (#217)

Alexandria Database API

Basic Information

Formula
Ni4P
Alex-ID
agm005528352
Elements
2
Sites
20
Space group
I-43m (#217)
Crystal system
cubic
Volume
240.88
ų
Cell a
6.7890
Å
Cell b
6.7890
Å
Cell c
6.7890
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni4P
Ni
16.00 · 80.0%
P
4.00 · 20.0%

Energy & Stability

Energy above hull
0.3926
eV/atom
Formation energy
0.0409
eV/atom
Corrected total energy
-113.3630
eV
Raw total energy
-113.3630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.9373
Total magnetisation
1.8355
μB

Additional Information

Prototype ID

AB4_41_spg217

Decomposition

Ni3P Ni

Computed at

2023-10-28 02:49:18

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: agm005528352).

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 agm005528352
data_agm005528352
_cell_length_a     6.78900
_cell_length_b     6.78900
_cell_length_c     6.78900
_cell_angle_alpha  109.47118
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       240.87716
_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 0.60584 0.60584 0.60584 1.00000
  Ni2 Ni 0.39416 0.00000 0.00000 1.00000
  Ni3 Ni 0.00000 0.39416 0.00000 1.00000
  Ni4 Ni 0.00000 0.00000 0.39416 1.00000
  Ni5 Ni 0.67769 0.67769 0.00000 1.00000
  Ni6 Ni 0.32231 0.32231 1.00000 1.00000
  Ni7 Ni 0.67769 0.00000 0.67769 1.00000
  Ni8 Ni 0.32231 1.00000 0.32231 1.00000
  Ni9 Ni 0.00000 0.67769 0.67769 1.00000
  Ni10 Ni 1.00000 0.32231 0.32231 1.00000
  Ni11 Ni 0.25000 0.74999 0.50000 1.00000
  Ni12 Ni 0.75001 0.25000 0.50000 1.00000
  Ni13 Ni 0.74999 0.50000 0.25000 1.00000
  Ni14 Ni 0.25000 0.50000 0.75001 1.00000
  Ni15 Ni 0.50000 0.25000 0.74999 1.00000
  Ni16 Ni 0.50000 0.75001 0.25000 1.00000
  P1 P 0.29936 0.29936 0.29936 1.00000
  P2 P 0.70064 0.00000 0.00000 1.00000
  P3 P 0.00000 0.70064 0.00000 1.00000
  P4 P 0.00000 0.00000 0.70064 1.00000
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