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Pr3(Ni2P)2

Alexandria ALEX

Alex-ID: agm005609261 · Space group: C2/m (#12)

Basic Information

Formula
Pr3(Ni2P)2
Alex-ID
agm005609261
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
169.77
ų
Cell a
3.9817
Å
Cell b
5.7192
Å
Cell c
8.1130
Å
α angle
100.69
°
β angle
90.00
°
γ angle
110.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(Ni2P)2
Pr
3.00 · 33.3%
Ni
4.00 · 44.4%
P
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0457
eV/atom
Formation energy
-0.8114
eV/atom
Corrected total energy
-55.6094
eV
Raw total energy
-55.6094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3883
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_600_spg12

Decomposition

Pr2Ni7 PrNiP Pr3Ni4

Computed at

2023-06-27 22:56:10.620948

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: agm005609261).

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 agm005609261
data_agm005609261
_cell_length_a     3.98166
_cell_length_b     5.71921
_cell_length_c     8.11295
_cell_angle_alpha  100.68598
_cell_angle_beta   90.00000
_cell_angle_gamma  110.37083
_cell_volume       169.77175
_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 0.66216 0.32433 0.66441 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.33784 0.67567 0.33559 1.00000
  Ni1 Ni 0.71982 0.43965 0.06830 1.00000
  Ni2 Ni 0.28018 0.56035 0.93170 1.00000
  Ni3 Ni 0.94196 0.88393 0.61884 1.00000
  Ni4 Ni 0.05804 0.11607 0.38116 1.00000
  P1 P 0.61080 0.22160 0.28231 1.00000
  P2 P 0.38920 0.77840 0.71769 1.00000
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