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PaNiIr

Alexandria ALEX

Alex-ID: agm005696656 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
PaNiIr
Alex-ID
agm005696656
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
100.19
ų
Cell a
4.9816
Å
Cell b
5.2211
Å
Cell c
5.2211
Å
α angle
62.86
°
β angle
61.51
°
γ angle
61.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaNiIr
Pa
2.00 · 33.3%
Ni
2.00 · 33.3%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0602
eV/atom
Formation energy
-0.6486
eV/atom
Corrected total energy
-52.1788
eV
Raw total energy
-52.1788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
6.9210
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

PaNiIr

Computed at

2023-06-17 22:30:44.767694

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: agm005696656).

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 agm005696656
data_agm005696656
_cell_length_a     4.98156
_cell_length_b     5.22106
_cell_length_c     5.22106
_cell_angle_alpha  62.85846
_cell_angle_beta   61.50623
_cell_angle_gamma  61.50623
_cell_volume       100.19041
_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
  Pa1 Pa 0.87084 0.37916 0.37916 1.00000
  Pa2 Pa 0.12916 0.62084 0.62084 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.00000 0.50000 1.00000
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