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Mn2Ir6Ru

Alexandria ALEX

Alex-ID: agm005672608 · Space group: P-1 (#2)

Basic Information

Formula
Mn2Ir6Ru
Alex-ID
agm005672608
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
126.03
ų
Cell a
4.7073
Å
Cell b
4.7030
Å
Cell c
7.7537
Å
α angle
60.06
°
β angle
66.20
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Ir6Ru
Mn
2.00 · 22.2%
Ir
6.00 · 66.7%
Ru
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0707
eV/atom
Formation energy
-0.0839
eV/atom
Corrected total energy
-81.5359
eV
Raw total energy
-81.5359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
9.9661
Total magnetisation
3.9497
μB

Additional Information

Prototype ID

AB2C6_1747_spg12

Decomposition

MnIr3 IrRu Mn3Ir5

Computed at

2023-07-08 17:44:07.901048

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: agm005672608).

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 agm005672608
data_agm005672608
_cell_length_a     4.70728
_cell_length_b     4.70296
_cell_length_c     7.75372
_cell_angle_alpha  60.05627
_cell_angle_beta   66.20171
_cell_angle_gamma  59.95813
_cell_volume       126.02901
_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 0.55853 0.78378 0.83056 1.00000
  Mn2 Mn 0.44147 0.21622 0.16944 1.00000
  Ir1 Ir 0.11560 0.88529 0.16333 1.00000
  Ir2 Ir 0.77436 0.55781 0.16380 1.00000
  Ir3 Ir 0.88440 0.11471 0.83667 1.00000
  Ir4 Ir 0.22564 0.44219 0.83620 1.00000
  Ir5 Ir 0.33712 0.33300 0.49488 1.00000
  Ir6 Ir 0.66288 0.66700 0.50512 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
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