Navigation

HEAS Data Platform · Materials Science Database

Mn3IrRu2

Alexandria ALEX

Alex-ID: agm017448580 · Space group: P-3m1 (#164)

Basic Information

Formula
Mn3IrRu2
Alex-ID
agm017448580
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
163.76
ų
Cell a
4.2569
Å
Cell b
4.2569
Å
Cell c
10.4353
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3IrRu2
Mn
6.00 · 50.0%
Ir
2.00 · 16.7%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0777
eV/atom
Formation energy
-0.0470
eV/atom
Corrected total energy
-110.4065
eV
Raw total energy
-110.4065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9351
Total magnetisation
19.9935
μB

Additional Information

Prototype ID

AB2C3_2307_spg63

Decomposition

Ru Mn3Ir

Computed at

2025-04-14 03:36:10

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: agm017448580).

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 agm017448580
data_agm017448580
_cell_length_a     4.25685
_cell_length_b     4.25685
_cell_length_c     10.43527
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       163.76151
_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 0.33333 0.66667 0.91642 1.00000
  Mn2 Mn 0.66667 0.33333 0.58182 1.00000
  Mn3 Mn 0.00000 0.00000 0.25183 1.00000
  Mn4 Mn 0.00000 0.00000 0.74817 1.00000
  Mn5 Mn 0.33333 0.66667 0.41818 1.00000
  Mn6 Mn 0.66667 0.33333 0.08358 1.00000
  Ir1 Ir 0.33333 0.66667 0.16693 1.00000
  Ir2 Ir 0.66667 0.33333 0.83307 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.33333 0.66667 0.66643 1.00000
  Ru3 Ru 0.66667 0.33333 0.33357 1.00000
  Ru4 Ru 0.00000 0.00000 0.50000 1.00000
Get direct link