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PrPaIr

Alexandria ALEX

Alex-ID: agm005668701 · Space group: P-1 (#2)

Basic Information

Formula
PrPaIr
Alex-ID
agm005668701
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
142.50
ų
Cell a
3.6021
Å
Cell b
5.9354
Å
Cell c
8.0330
Å
α angle
62.91
°
β angle
76.16
°
γ angle
69.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrPaIr
Pr
2.00 · 33.3%
Pa
2.00 · 33.3%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1833
eV/atom
Formation energy
-0.4112
eV/atom
Corrected total energy
-48.7542
eV
Raw total energy
-48.7542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0460
eV
DOS at Fermi level
7.6543
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2272_spg8

Decomposition

PaIr Pr

Computed at

2023-06-18 07:29:48.543344

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: agm005668701).

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 agm005668701
data_agm005668701
_cell_length_a     3.60211
_cell_length_b     5.93538
_cell_length_c     8.03298
_cell_angle_alpha  62.91281
_cell_angle_beta   76.15940
_cell_angle_gamma  69.41329
_cell_volume       142.49595
_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 0.57215 0.35794 0.52127 1.00000
  Pr2 Pr 0.78742 0.93093 0.37480 1.00000
  Pa1 Pa 0.49677 0.89603 0.02005 1.00000
  Pa2 Pa 0.86283 0.39279 0.87602 1.00000
  Ir1 Ir 0.19710 0.83042 0.74936 1.00000
  Ir2 Ir 0.16249 0.45841 0.14671 1.00000
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