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Ir3Ru4

Alexandria ALEX

Alex-ID: agm005486610 · Space group: I4/mmm (#139)

Basic Information

Formula
Ir3Ru4
Alex-ID
agm005486610
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
102.94
ų
Cell a
9.7555
Å
Cell b
9.7555
Å
Cell c
9.7555
Å
α angle
160.55
°
β angle
160.55
°
γ angle
27.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir3Ru4
Ir
3.00 · 42.9%
Ru
4.00 · 57.1%

Energy & Stability

Energy above hull
0.4728
eV/atom
Formation energy
0.4175
eV/atom
Corrected total energy
-60.7635
eV
Raw total energy
-60.7635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
10.4820
Total magnetisation
2.5526
μB

Additional Information

Prototype ID

A3B4_106_spg139

Decomposition

IrRu IrRu3

Computed at

2023-03-18 01:36:27.504759

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: agm005486610).

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 agm005486610
data_agm005486610
_cell_length_a     9.75555
_cell_length_b     9.75555
_cell_length_c     9.75555
_cell_angle_alpha  160.54576
_cell_angle_beta   160.54576
_cell_angle_gamma  27.64794
_cell_volume       102.94291
_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
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.28505 0.28505 0.00000 1.00000
  Ir3 Ir 0.71495 0.71495 0.00000 1.00000
  Ru1 Ru 0.14306 0.14306 0.00000 1.00000
  Ru2 Ru 0.42932 0.42932 0.00000 1.00000
  Ru3 Ru 0.57068 0.57068 0.00000 1.00000
  Ru4 Ru 0.85694 0.85694 0.00000 1.00000
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