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Ni5P3

Alexandria ALEX

Alex-ID: agm005489380 · Space group: Cmmm (#65)

Basic Information

Formula
Ni5P3
Alex-ID
agm005489380
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
94.26
ų
Cell a
5.3614
Å
Cell b
5.3614
Å
Cell c
3.5603
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni5P3
Ni
5.00 · 62.5%
P
3.00 · 37.5%

Energy & Stability

Energy above hull
0.2114
eV/atom
Formation energy
-0.2816
eV/atom
Corrected total energy
-47.4019
eV
Raw total energy
-47.4019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4576
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_33_spg65

Decomposition

Ni5P4 Ni2P

Computed at

2023-03-19 03:09:34.157260

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: agm005489380).

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 agm005489380
data_agm005489380
_cell_length_a     5.36142
_cell_length_b     5.36142
_cell_length_c     3.56026
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.92265
_cell_volume       94.25737
_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 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.50000 0.00000 0.00000 1.00000
  Ni4 Ni 0.28584 0.28584 0.50000 1.00000
  Ni5 Ni 0.71416 0.71416 0.50000 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.82808 0.17192 0.50000 1.00000
  P3 P 0.17192 0.82808 0.50000 1.00000
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