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Pa4IrRu3

Alexandria ALEX

Alex-ID: agm057958293 · Space group: Pmm2 (#25)

Basic Information

Formula
Pa4IrRu3
Alex-ID
agm057958293
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
168.68
ų
Cell a
3.8235
Å
Cell b
3.9004
Å
Cell c
11.3108
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa4IrRu3
Pa
4.00 · 50.0%
Ir
1.00 · 12.5%
Ru
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-0.6634
eV/atom
Corrected total energy
-79.9908
eV
Raw total energy
-79.9908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4620
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4_37_spg47

Decomposition

Pa2IrRu PaRu

Computed at

2025-01-29 07:08:47

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: agm057958293).

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 agm057958293
data_agm057958293
_cell_length_a     3.82348
_cell_length_b     3.90035
_cell_length_c     11.31076
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       168.67640
_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 0.50000 0.50000 0.36493 1.00000
  Pa2 Pa 0.00000 0.50000 0.86163 1.00000
  Pa3 Pa 0.00000 0.00000 0.13907 1.00000
  Pa4 Pa 0.50000 0.00000 0.63867 1.00000
  Ir1 Ir 0.50000 0.50000 0.09945 1.00000
  Ru1 Ru 0.00000 0.50000 0.60153 1.00000
  Ru2 Ru 0.00000 0.00000 0.39706 1.00000
  Ru3 Ru 0.50000 0.00000 0.89764 1.00000
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