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MoIr5RuW2

Alexandria ALEX

Alex-ID: agm005176044 · Space group: I4/mcm (#140)

Basic Information

Formula
MoIr5RuW2
Alex-ID
agm005176044
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
295.93
ų
Cell a
7.4303
Å
Cell b
7.4303
Å
Cell c
7.5057
Å
α angle
119.67
°
β angle
119.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoIr5RuW2
Mo
2.00 · 11.1%
Ir
10.00 · 55.6%
Ru
2.00 · 11.1%
W
4.00 · 22.2%

Energy & Stability

Energy above hull
0.9057
eV/atom
Formation energy
0.5968
eV/atom
Corrected total energy
-169.8947
eV
Raw total energy
-169.8946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.2537
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

Ir3Ru3W2 Ir2W MoIr MoIr2

Computed at

2023-01-16 08:45:28.664354

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: agm005176044).

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 agm005176044
data_agm005176044
_cell_length_a     7.43032
_cell_length_b     7.43032
_cell_length_c     7.50574
_cell_angle_alpha  119.66818
_cell_angle_beta   119.66818
_cell_angle_gamma  90.00000
_cell_volume       295.93224
_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
  Mo1 Mo 0.25000 0.25000 0.50000 1.00000
  Mo2 Mo 0.75000 0.75000 0.50000 1.00000
  Ir1 Ir 0.93331 0.43331 0.26251 1.00000
  Ir2 Ir 0.67080 0.17080 0.73749 1.00000
  Ir3 Ir 0.06669 0.56669 0.73749 1.00000
  Ir4 Ir 0.17080 0.06669 0.73749 1.00000
  Ir5 Ir 0.56669 0.67080 0.73749 1.00000
  Ir6 Ir 0.82920 0.93331 0.26251 1.00000
  Ir7 Ir 0.43331 0.32920 0.26251 1.00000
  Ir8 Ir 0.32920 0.82920 0.26251 1.00000
  Ir9 Ir 0.50000 0.50000 0.00000 1.00000
  Ir10 Ir 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.25000 0.75000 0.50000 1.00000
  Ru2 Ru 0.75000 0.25000 0.50000 1.00000
  W1 W 0.11308 0.38692 0.00000 1.00000
  W2 W 0.61308 0.11308 1.00000 1.00000
  W3 W 0.38692 0.88692 0.00000 1.00000
  W4 W 0.88692 0.61308 0.00000 1.00000
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