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MoIr2Ru3

Alexandria ALEX

Alex-ID: agm005889286 · Space group: P2/m (#10)

Basic Information

Formula
MoIr2Ru3
Alex-ID
agm005889286
Elements
3
Sites
6
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
91.93
ų
Cell a
2.6345
Å
Cell b
5.2415
Å
Cell c
9.4320
Å
α angle
135.10
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoIr2Ru3
Mo
1.00 · 16.7%
Ir
2.00 · 33.3%
Ru
3.00 · 50.0%

Energy & Stability

Energy above hull
0.6230
eV/atom
Formation energy
0.4533
eV/atom
Corrected total energy
-53.6610
eV
Raw total energy
-53.6610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
7.4537
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2625_spg10

Decomposition

MoIr2 Ru

Computed at

2023-08-22 19:58:32.191009

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: agm005889286).

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 agm005889286
data_agm005889286
_cell_length_a     2.63447
_cell_length_b     5.24155
_cell_length_c     9.43198
_cell_angle_alpha  135.10093
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       91.93366
_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 0.50000 0.00000 0.00000 1.00000
  Ir1 Ir 0.00000 0.34682 0.67125 1.00000
  Ir2 Ir 0.00000 0.65318 0.32875 1.00000
  Ru1 Ru 0.00000 0.84023 0.67236 1.00000
  Ru2 Ru 0.00000 0.15977 0.32764 1.00000
  Ru3 Ru 0.00000 0.50000 0.00000 1.00000
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