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NiP2

Alexandria ALEX

Alex-ID: agm005462348 · Space group: C2/m (#12)

Basic Information

Formula
NiP2
Alex-ID
agm005462348
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
78.43
ų
Cell a
5.4750
Å
Cell b
5.4750
Å
Cell c
5.5224
Å
α angle
59.74
°
β angle
59.74
°
γ angle
33.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiP2
Ni
2.00 · 33.3%
P
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2487
eV/atom
Formation energy
-0.1265
eV/atom
Corrected total energy
-33.9660
eV
Raw total energy
-33.9660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0195
eV
DOS at Fermi level
2.4833
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1920_spg12

Decomposition

NiP2

Computed at

2023-03-21 17:16:36.367786

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: agm005462348).

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 agm005462348
data_agm005462348
_cell_length_a     5.47504
_cell_length_b     5.47504
_cell_length_c     5.52243
_cell_angle_alpha  59.73919
_cell_angle_beta   59.73919
_cell_angle_gamma  33.87742
_cell_volume       78.43365
_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 0.25684 0.25684 0.79328 1.00000
  Ni2 Ni 0.74316 0.74316 0.20672 1.00000
  P1 P 0.62428 0.62428 0.68989 1.00000
  P2 P 0.93584 0.93584 0.74040 1.00000
  P3 P 0.06416 0.06416 0.25960 1.00000
  P4 P 0.37572 0.37572 0.31011 1.00000
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