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Pr(Ni3P)2

Alexandria ALEX

Alex-ID: agm003483901 · Space group: P4/mmm (#123)

Basic Information

Formula
Pr(Ni3P)2
Alex-ID
agm003483901
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
121.35
ų
Cell a
3.9701
Å
Cell b
3.9701
Å
Cell c
7.6990
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.1053
eV/atom
Formation energy
-0.5000
eV/atom
Corrected total energy
-54.8066
eV
Raw total energy
-54.8066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
12.4719
Total magnetisation
1.1652
μB

Additional Information

Prototype ID

AB2C6_698_spg123

Decomposition

Pr2Ni12P5 PrNi5 Ni

Computed at

2022-04-25 14:12:04.852934

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: agm003483901).

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 agm003483901
data_agm003483901
_cell_length_a     3.97012
_cell_length_b     3.97012
_cell_length_c     7.69902
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       121.35071
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.50000 0.30752 1.00000
  Ni2 Ni 0.50000 0.00000 0.30752 1.00000
  Ni3 Ni 0.00000 0.50000 0.69248 1.00000
  Ni4 Ni 0.50000 0.00000 0.69248 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 0.17885 1.00000
  P2 P 0.50000 0.50000 0.82115 1.00000
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