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PIrRu

Alexandria ALEX

Alex-ID: agm004429596 · Space group: Fmm2 (#42)

Basic Information

Formula
PIrRu
Alex-ID
agm004429596
Elements
3
Sites
3
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
43.08
ų
Cell a
6.5648
Å
Cell b
6.2387
Å
Cell c
2.8690
Å
α angle
83.50
°
β angle
70.77
°
γ angle
25.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PIrRu
P
1.00 · 33.3%
Ir
1.00 · 33.3%
Ru
1.00 · 33.3%

Energy & Stability

Energy above hull
0.6273
eV/atom
Formation energy
0.2151
eV/atom
Corrected total energy
-22.9015
eV
Raw total energy
-22.9015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
2.0651
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_139_spg42

Decomposition

IrRu P2Ru3 PIr2

Computed at

2023-03-17 01:09:17.543042

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: agm004429596).

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 agm004429596
data_agm004429596
_cell_length_a     6.56482
_cell_length_b     6.23866
_cell_length_c     2.86901
_cell_angle_alpha  83.49529
_cell_angle_beta   70.76937
_cell_angle_gamma  25.73534
_cell_volume       43.08451
_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
  P1 P 0.32976 0.32976 0.67024 1.00000
  Ir1 Ir 0.98391 0.98391 0.01609 1.00000
  Ru1 Ru 0.68633 0.68633 0.31367 1.00000
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