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PaIrRu2

Alexandria ALEX

Alex-ID: agm005648987 · Space group: Imma (#74)

Basic Information

Formula
PaIrRu2
Alex-ID
agm005648987
Elements
3
Sites
8
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
133.49
ų
Cell a
5.7123
Å
Cell b
5.7475
Å
Cell c
5.7475
Å
α angle
59.66
°
β angle
60.20
°
γ angle
60.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaIrRu2
Pa
2.00 · 25.0%
Ir
2.00 · 25.0%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5454
eV/atom
Corrected total energy
-78.2758
eV
Raw total energy
-78.2758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
7.0290
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_369_spg69

Decomposition

PaIrRu2

Computed at

2023-07-13 09:31:06.252014

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: agm005648987).

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 agm005648987
data_agm005648987
_cell_length_a     5.71226
_cell_length_b     5.74750
_cell_length_c     5.74750
_cell_angle_alpha  59.66086
_cell_angle_beta   60.20264
_cell_angle_gamma  60.20263
_cell_volume       133.48818
_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 0.00000 0.00000 0.00000 1.00000
  Pa2 Pa 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.00000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.00000 1.00000
  Ru1 Ru 0.00000 0.50000 0.50000 1.00000
  Ru2 Ru 0.50000 0.00000 0.00000 1.00000
  Ru3 Ru 0.00000 0.00000 0.50000 1.00000
  Ru4 Ru 0.50000 0.00000 0.50000 1.00000
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