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PrPaIr2

Alexandria ALEX

Alex-ID: agm005674798 · Space group: Pmmn (#59)

Basic Information

Formula
PrPaIr2
Alex-ID
agm005674798
Elements
3
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
192.61
ų
Cell a
4.3460
Å
Cell b
5.7631
Å
Cell c
7.6902
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrPaIr2
Pr
2.00 · 25.0%
Pa
2.00 · 25.0%
Ir
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8072
eV/atom
Corrected total energy
-70.5564
eV
Raw total energy
-70.5564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
5.4350
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_133_spg53

Decomposition

PrPaIr2

Computed at

2023-07-13 08:12:36.684421

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: agm005674798).

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 agm005674798
data_agm005674798
_cell_length_a     4.34602
_cell_length_b     5.76307
_cell_length_c     7.69020
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       192.61184
_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 0.25000 0.25000 0.58149 1.00000
  Pr2 Pr 0.75000 0.75000 0.41851 1.00000
  Pa1 Pa 0.75000 0.25000 0.08056 1.00000
  Pa2 Pa 0.25000 0.75000 0.91944 1.00000
  Ir1 Ir 0.25000 0.49706 0.22557 1.00000
  Ir2 Ir 0.75000 0.50294 0.77443 1.00000
  Ir3 Ir 0.75000 0.99706 0.77443 1.00000
  Ir4 Ir 0.25000 0.00294 0.22557 1.00000
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