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PrNi4Ir

Alexandria ALEX

Alex-ID: agm077609262 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
PrNi4Ir
Alex-ID
agm077609262
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
89.42
ų
Cell a
5.1091
Å
Cell b
5.1091
Å
Cell c
4.0158
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNi4Ir
Pr
1.00 · 16.7%
Ni
4.00 · 66.7%
Ir
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3119
eV/atom
Corrected total energy
-38.6521
eV
Raw total energy
-38.6521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
7.2492
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_408_spg121

Decomposition

PrNi4Ir

Computed at

2025-01-09 18:31:31

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: agm077609262).

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 agm077609262
data_agm077609262
_cell_length_a     5.10907
_cell_length_b     5.10907
_cell_length_c     4.01576
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.45831
_cell_volume       89.41505
_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 0.50000 1.00000
  Ni1 Ni 0.32709 0.67291 0.50000 1.00000
  Ni2 Ni 0.67291 0.32709 0.50000 1.00000
  Ni3 Ni 0.50000 0.00000 0.00000 1.00000
  Ni4 Ni 0.00000 0.50000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
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