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Pa(Ni3P)2

Alexandria ALEX

Alex-ID: agm003483908 · Space group: P4/mmm (#123)

Basic Information

Formula
Pa(Ni3P)2
Alex-ID
agm003483908
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
115.03
ų
Cell a
3.8737
Å
Cell b
3.8737
Å
Cell c
7.6661
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa(Ni3P)2
Pa
1.00 · 11.1%
Ni
6.00 · 66.7%
P
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1379
eV/atom
Formation energy
-0.4828
eV/atom
Corrected total energy
-59.3672
eV
Raw total energy
-59.3672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8594
Total magnetisation
0.5824
μB

Additional Information

Prototype ID

AB2C6_698_spg123

Decomposition

Ni3P PaNi5 Pa(Ni2P)2

Computed at

2022-03-10 13:36:56.685050

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: agm003483908).

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 agm003483908
data_agm003483908
_cell_length_a     3.87372
_cell_length_b     3.87372
_cell_length_c     7.66606
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       115.03447
_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 0.50000 0.29383 1.00000
  Ni2 Ni 0.50000 0.00000 0.29383 1.00000
  Ni3 Ni 0.00000 0.50000 0.70617 1.00000
  Ni4 Ni 0.50000 0.00000 0.70617 1.00000
  Ni5 Ni 0.50000 0.50000 0.50000 1.00000
  Ni6 Ni 0.00000 0.00000 0.50000 1.00000
  P1 P 0.50000 0.50000 0.15186 1.00000
  P2 P 0.50000 0.50000 0.84814 1.00000
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