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MoIrRu4

Alexandria ALEX

Alex-ID: agm005443300 · Space group: F-43m (#216)

Basic Information

Formula
MoIrRu4
Alex-ID
agm005443300
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
89.90
ų
Cell a
5.0284
Å
Cell b
5.0284
Å
Cell c
5.0284
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoIrRu4
Mo
1.00 · 16.7%
Ir
1.00 · 16.7%
Ru
4.00 · 66.7%

Energy & Stability

Energy above hull
0.5497
eV/atom
Formation energy
0.4386
eV/atom
Corrected total energy
-54.1638
eV
Raw total energy
-54.1637
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9256
Total magnetisation
-0.0083
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

MoIrRu2 Ru

Computed at

2023-03-21 15:15:00.787584

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: agm005443300).

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 agm005443300
data_agm005443300
_cell_length_a     5.02840
_cell_length_b     5.02840
_cell_length_c     5.02840
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       89.90298
_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 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.75000 0.75000 0.75000 1.00000
  Ru1 Ru 0.87277 0.37574 0.37574 1.00000
  Ru2 Ru 0.37574 0.37574 0.87277 1.00000
  Ru3 Ru 0.37574 0.87277 0.37574 1.00000
  Ru4 Ru 0.37574 0.37574 0.37574 1.00000
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