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Mn2IrRu2

Alexandria ALEX

Alex-ID: agm005409346 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn2IrRu2
Alex-ID
agm005409346
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
69.74
ų
Cell a
5.6254
Å
Cell b
5.6254
Å
Cell c
5.6254
Å
α angle
141.07
°
β angle
141.07
°
γ angle
56.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2IrRu2
Mn
2.00 · 40.0%
Ir
1.00 · 20.0%
Ru
2.00 · 40.0%

Energy & Stability

Energy above hull
0.6070
eV/atom
Formation energy
0.4742
eV/atom
Corrected total energy
-43.3810
eV
Raw total energy
-43.3810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8023
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Ru Mn3Ir Mn5Ir3

Computed at

2023-03-17 17:43:11.657754

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: agm005409346).

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 agm005409346
data_agm005409346
_cell_length_a     5.62537
_cell_length_b     5.62537
_cell_length_c     5.62537
_cell_angle_alpha  141.06912
_cell_angle_beta   141.06912
_cell_angle_gamma  56.23353
_cell_volume       69.74082
_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
  Mn1 Mn 0.60041 0.60041 0.00000 1.00000
  Mn2 Mn 0.39959 0.39959 0.00000 1.00000
  Ir1 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
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