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Ir3(Ru2W)2

Alexandria ALEX

Alex-ID: agm005657401 · Space group: C2/c (#15)

Basic Information

Formula
Ir3(Ru2W)2
Alex-ID
agm005657401
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
270.41
ų
Cell a
4.7607
Å
Cell b
7.6429
Å
Cell c
7.6429
Å
α angle
83.18
°
β angle
81.30
°
γ angle
81.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir3(Ru2W)2
Ir
6.00 · 33.3%
Ru
8.00 · 44.4%
W
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2868
eV/atom
Formation energy
0.0845
eV/atom
Corrected total energy
-177.6644
eV
Raw total energy
-177.6644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0635
eV
DOS at Fermi level
12.8405
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_369_spg15

Decomposition

Ir3Ru3W2 Ru

Computed at

2023-06-28 03:05:17.905454

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: agm005657401).

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 agm005657401
data_agm005657401
_cell_length_a     4.76065
_cell_length_b     7.64289
_cell_length_c     7.64289
_cell_angle_alpha  83.17793
_cell_angle_beta   81.29708
_cell_angle_gamma  81.29716
_cell_volume       270.40899
_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 0.97332 0.29212 0.87002 1.00000
  Ir2 Ir 0.52668 0.12998 0.70788 1.00000
  Ir3 Ir 0.02668 0.70788 0.12998 1.00000
  Ir4 Ir 0.47332 0.87002 0.29212 1.00000
  Ir5 Ir 0.75000 0.44666 0.55334 1.00000
  Ir6 Ir 0.25000 0.55334 0.44666 1.00000
  Ru1 Ru 0.50161 0.15546 0.04775 1.00000
  Ru2 Ru 0.99839 0.95225 0.84454 1.00000
  Ru3 Ru 0.49839 0.84454 0.95225 1.00000
  Ru4 Ru 0.00161 0.04775 0.15546 1.00000
  Ru5 Ru 0.10407 0.35974 0.21200 1.00000
  Ru6 Ru 0.39593 0.78800 0.64026 1.00000
  Ru7 Ru 0.89593 0.64026 0.78800 1.00000
  Ru8 Ru 0.60407 0.21200 0.35974 1.00000
  W1 W 0.59899 0.51770 0.15307 1.00000
  W2 W 0.90101 0.84693 0.48230 1.00000
  W3 W 0.40101 0.48230 0.84693 1.00000
  W4 W 0.09899 0.15307 0.51770 1.00000
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