Navigation

HEAS Data Platform · Materials Science Database

IrRu4W

Alexandria ALEX

Alex-ID: agm005458043 · Space group: F-43m (#216)

Basic Information

Formula
IrRu4W
Alex-ID
agm005458043
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
89.74
ų
Cell a
5.0254
Å
Cell b
5.0254
Å
Cell c
5.0254
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IrRu4W
Ir
1.00 · 16.7%
Ru
4.00 · 66.7%
W
1.00 · 16.7%

Energy & Stability

Energy above hull
0.5763
eV/atom
Formation energy
0.4572
eV/atom
Corrected total energy
-56.1741
eV
Raw total energy
-56.1741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5412
Total magnetisation
0.0042
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

IrRu2W Ru

Computed at

2023-03-21 19:06:33.547440

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: agm005458043).

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 agm005458043
data_agm005458043
_cell_length_a     5.02536
_cell_length_b     5.02536
_cell_length_c     5.02536
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       89.74006
_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
  Ru1 Ru 0.87772 0.37409 0.37409 1.00000
  Ru2 Ru 0.37409 0.37409 0.87772 1.00000
  Ru3 Ru 0.37409 0.87772 0.37409 1.00000
  Ru4 Ru 0.37409 0.37409 0.37409 1.00000
  W1 W 0.75000 0.75000 0.75000 1.00000
Get direct link