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Pr3(Ni2Ir)2

Alexandria ALEX

Alex-ID: agm005672986 · Space group: P-6m2 (#187)

Basic Information

Formula
Pr3(Ni2Ir)2
Alex-ID
agm005672986
Elements
3
Sites
18
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
362.21
ų
Cell a
4.1755
Å
Cell b
4.1755
Å
Cell c
23.9893
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(Ni2Ir)2
Pr
6.00 · 33.3%
Ni
8.00 · 44.4%
Ir
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0741
eV/atom
Formation energy
-0.3637
eV/atom
Corrected total energy
-116.9662
eV
Raw total energy
-116.9662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
15.3482
Total magnetisation
0.8588
μB

Additional Information

Prototype ID

A2B3C4_689_spg187

Decomposition

PrNiIr Pr5Ni19 Pr3(NiIr)2

Computed at

2023-06-30 21:12:25.988394

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: agm005672986).

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 agm005672986
data_agm005672986
_cell_length_a     4.17550
_cell_length_b     4.17550
_cell_length_c     23.98934
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       362.21440
_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 0.33333 0.66667 0.25394 1.00000
  Pr2 Pr 0.33333 0.66667 0.58467 1.00000
  Pr3 Pr 0.33333 0.66667 0.91475 1.00000
  Pr4 Pr 0.33333 0.66667 0.07937 1.00000
  Pr5 Pr 0.33333 0.66667 0.41855 1.00000
  Pr6 Pr 0.33333 0.66667 0.74872 1.00000
  Ni1 Ni 0.66667 0.33333 0.50163 1.00000
  Ni2 Ni 0.66667 0.33333 0.83171 1.00000
  Ni3 Ni 0.66667 0.33333 0.99633 1.00000
  Ni4 Ni 0.66667 0.33333 0.33692 1.00000
  Ni5 Ni 0.66667 0.33333 0.66675 1.00000
  Ni6 Ni 0.00000 0.00000 0.33695 1.00000
  Ni7 Ni 0.00000 0.00000 0.66676 1.00000
  Ni8 Ni 0.00000 0.00000 0.99630 1.00000
  Ir1 Ir 0.00000 0.00000 0.16666 1.00000
  Ir2 Ir 0.00000 0.00000 0.50154 1.00000
  Ir3 Ir 0.00000 0.00000 0.83180 1.00000
  Ir4 Ir 0.66667 0.33333 0.16666 1.00000
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