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Ir4RuW

Alexandria ALEX

Alex-ID: agm005751750 · Space group: Cmcm (#63)

Basic Information

Formula
Ir4RuW
Alex-ID
agm005751750
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
182.37
ų
Cell a
4.5060
Å
Cell b
5.4703
Å
Cell c
7.8878
Å
α angle
69.71
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir4RuW
Ir
8.00 · 66.7%
Ru
2.00 · 16.7%
W
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2500
eV/atom
Formation energy
-0.0019
eV/atom
Corrected total energy
-115.3691
eV
Raw total energy
-115.3691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0529
eV
DOS at Fermi level
11.5803
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC4_1230_spg15

Decomposition

IrRu Ir3W

Computed at

2023-07-31 05:15:57.835166

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: agm005751750).

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 agm005751750
data_agm005751750
_cell_length_a     4.50601
_cell_length_b     5.47035
_cell_length_c     7.88781
_cell_angle_alpha  69.71075
_cell_angle_beta   89.99904
_cell_angle_gamma  89.99723
_cell_volume       182.36646
_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 0.75005 0.28644 0.42146 1.00000
  Ir2 Ir 0.75006 0.10498 0.78949 1.00000
  Ir3 Ir 0.25005 0.20790 0.57854 1.00000
  Ir4 Ir 0.25006 0.39447 0.21051 1.00000
  Ir5 Ir 0.24995 0.71356 0.57854 1.00000
  Ir6 Ir 0.74995 0.79210 0.42146 1.00000
  Ir7 Ir 0.24994 0.89502 0.21051 1.00000
  Ir8 Ir 0.74994 0.60553 0.78949 1.00000
  Ru1 Ru 0.25000 0.80425 0.89151 1.00000
  Ru2 Ru 0.75000 0.19575 0.10849 1.00000
  W1 W 0.25000 0.30353 0.89295 1.00000
  W2 W 0.75000 0.69647 0.10705 1.00000
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