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Pa(Ni3P2)2

Alexandria ALEX

Alex-ID: agm003662092 · Space group: I-42m (#121)

Basic Information

Formula
Pa(Ni3P2)2
Alex-ID
agm003662092
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
149.94
ų
Cell a
5.8872
Å
Cell b
5.8872
Å
Cell c
5.8872
Å
α angle
95.08
°
β angle
117.11
°
γ angle
117.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa(Ni3P2)2
Pa
1.00 · 9.1%
Ni
6.00 · 54.5%
P
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0922
eV/atom
Formation energy
-0.6062
eV/atom
Corrected total energy
-72.5098
eV
Raw total energy
-72.5098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2769
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

PaNiP2 Ni5P4 Pa2Ni12P7

Computed at

2022-04-08 12:41:48.163936

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: agm003662092).

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 agm003662092
data_agm003662092
_cell_length_a     5.88718
_cell_length_b     5.88718
_cell_length_c     5.88718
_cell_angle_alpha  95.08014
_cell_angle_beta   117.11162
_cell_angle_gamma  117.11162
_cell_volume       149.94112
_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
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.77329 0.47832 1.00000
  Ni2 Ni 0.00000 0.47832 0.77329 1.00000
  Ni3 Ni 0.70503 0.22671 0.22671 1.00000
  Ni4 Ni 0.50000 0.00000 0.50000 1.00000
  Ni5 Ni 0.29497 0.52168 0.52168 1.00000
  Ni6 Ni 0.50000 0.50000 0.00000 1.00000
  P1 P 0.00000 0.13772 0.56067 1.00000
  P2 P 0.57705 0.43933 0.43933 1.00000
  P3 P 0.00000 0.56067 0.13772 1.00000
  P4 P 0.42295 0.86228 0.86228 1.00000
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