Navigation

HEAS Data Platform · Materials Science Database

Pr5Ni19

Alexandria ALEX

Alex-ID: agm005284758 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Pr5Ni19
Alex-ID
agm005284758
Elements
2
Sites
48
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
709.00
ų
Cell a
5.0213
Å
Cell b
5.0213
Å
Cell c
32.4703
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Ni19
Pr
10.00 · 20.8%
Ni
38.00 · 79.2%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-0.2754
eV/atom
Corrected total energy
-280.8467
eV
Raw total energy
-280.8467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
50.7555
Total magnetisation
-7.2575
μB

Additional Information

Prototype ID

A5B19_6_spg194

Decomposition

Pr5Ni19

Computed at

2024-10-06 05:26:52

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: agm005284758).

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 agm005284758
data_agm005284758
_cell_length_a     5.02130
_cell_length_b     5.02130
_cell_length_c     32.47032
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00082
_cell_volume       709.00085
_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 0.66665 0.33335 0.75000 1.00000
  Pr2 Pr 0.33335 0.66665 0.25000 1.00000
  Pr3 Pr 0.66664 0.33336 0.63275 1.00000
  Pr4 Pr 0.33336 0.66664 0.36725 1.00000
  Pr5 Pr 0.33336 0.66664 0.13275 1.00000
  Pr6 Pr 0.66664 0.33336 0.86725 1.00000
  Pr7 Pr 0.66664 0.33331 0.52289 1.00000
  Pr8 Pr 0.33331 0.66664 0.47711 1.00000
  Pr9 Pr 0.33331 0.66664 0.02289 1.00000
  Pr10 Pr 0.66664 0.33331 0.97711 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Ni3 Ni 0.99999 0.00001 0.75000 1.00000
  Ni4 Ni 0.00001 0.99999 0.25000 1.00000
  Ni5 Ni 0.66669 0.33331 0.25000 1.00000
  Ni6 Ni 0.33331 0.66669 0.75000 1.00000
  Ni7 Ni 0.99997 0.00003 0.62754 1.00000
  Ni8 Ni 0.00003 0.99997 0.37246 1.00000
  Ni9 Ni 0.00003 0.99997 0.12754 1.00000
  Ni10 Ni 0.99997 0.00003 0.87246 1.00000
  Ni11 Ni 0.66670 0.33330 0.37298 1.00000
  Ni12 Ni 0.33330 0.66670 0.62702 1.00000
  Ni13 Ni 0.33330 0.66670 0.87298 1.00000
  Ni14 Ni 0.66670 0.33330 0.12702 1.00000
  Ni15 Ni 0.16615 0.33236 0.56626 1.00000
  Ni16 Ni 0.16614 0.83386 0.56626 1.00000
  Ni17 Ni 0.66764 0.83385 0.56626 1.00000
  Ni18 Ni 0.83385 0.66764 0.43374 1.00000
  Ni19 Ni 0.83386 0.16614 0.43374 1.00000
  Ni20 Ni 0.33236 0.16615 0.43374 1.00000
  Ni21 Ni 0.83385 0.66764 0.06626 1.00000
  Ni22 Ni 0.83386 0.16614 0.06626 1.00000
  Ni23 Ni 0.33236 0.16615 0.06626 1.00000
  Ni24 Ni 0.16615 0.33236 0.93374 1.00000
  Ni25 Ni 0.16614 0.83386 0.93374 1.00000
  Ni26 Ni 0.66764 0.83385 0.93374 1.00000
  Ni27 Ni 0.16685 0.33376 0.68908 1.00000
  Ni28 Ni 0.16685 0.83315 0.68908 1.00000
  Ni29 Ni 0.66624 0.83315 0.68908 1.00000
  Ni30 Ni 0.83315 0.66624 0.31092 1.00000
  Ni31 Ni 0.83315 0.16685 0.31092 1.00000
  Ni32 Ni 0.33376 0.16685 0.31092 1.00000
  Ni33 Ni 0.83315 0.66624 0.18908 1.00000
  Ni34 Ni 0.83315 0.16685 0.18908 1.00000
  Ni35 Ni 0.33376 0.16685 0.18908 1.00000
  Ni36 Ni 0.16685 0.33376 0.81092 1.00000
  Ni37 Ni 0.16685 0.83315 0.81092 1.00000
  Ni38 Ni 0.66624 0.83315 0.81092 1.00000
Get direct link