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Pr5Ni

Alexandria ALEX

Alex-ID: agm005546497 · Space group: Cmcm (#63)

Basic Information

Formula
Pr5Ni
Alex-ID
agm005546497
Elements
2
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
382.62
ų
Cell a
3.7707
Å
Cell b
9.8173
Å
Cell c
10.5341
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Ni
Pr
10.00 · 83.3%
Ni
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0823
eV/atom
Formation energy
-0.0190
eV/atom
Corrected total energy
-59.6354
eV
Raw total energy
-59.6354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
15.5027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_618_spg63

Decomposition

Pr3Ni Pr

Computed at

2023-05-29 06:17:20.469621

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: agm005546497).

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 agm005546497
data_agm005546497
_cell_length_a     3.77071
_cell_length_b     9.81733
_cell_length_c     10.53409
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.12947
_cell_volume       382.62064
_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 0.13510 0.27293 0.25000 1.00000
  Pr2 Pr 0.86490 0.72707 0.75000 1.00000
  Pr3 Pr 0.31501 0.62923 0.06692 1.00000
  Pr4 Pr 0.50000 0.00000 0.50000 1.00000
  Pr5 Pr 0.68499 0.37077 0.56692 1.00000
  Pr6 Pr 0.68499 0.37077 0.93308 1.00000
  Pr7 Pr 0.31501 0.62923 0.43308 1.00000
  Pr8 Pr 0.06416 0.12934 0.75000 1.00000
  Pr9 Pr 0.93584 0.87066 0.25000 1.00000
  Pr10 Pr 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.75476 0.51062 0.25000 1.00000
  Ni2 Ni 0.24524 0.48938 0.75000 1.00000
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