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Mn3Ir12Ru

Alexandria ALEX

Alex-ID: agm005877720 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Mn3Ir12Ru
Alex-ID
agm005877720
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
225.69
ų
Cell a
3.8327
Å
Cell b
3.8327
Å
Cell c
15.3642
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Ir12Ru
Mn
3.00 · 18.8%
Ir
12.00 · 75.0%
Ru
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-0.1317
eV/atom
Corrected total energy
-145.2236
eV
Raw total energy
-145.2236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.6132
Total magnetisation
6.7667
μB

Additional Information

Prototype ID

AB3C12_5_spg123

Decomposition

MnIr3 IrRu Ir4Ru

Computed at

2023-07-23 11:34:43.636132

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: agm005877720).

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 agm005877720
data_agm005877720
_cell_length_a     3.83265
_cell_length_b     3.83265
_cell_length_c     15.36416
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       225.68732
_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 0.00000 0.00000 0.25337 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  Mn3 Mn 0.00000 0.00000 0.74663 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.25044 1.00000
  Ir3 Ir 0.50000 0.50000 0.50000 1.00000
  Ir4 Ir 0.50000 0.50000 0.74956 1.00000
  Ir5 Ir 0.50000 0.00000 0.12548 1.00000
  Ir6 Ir 0.50000 0.00000 0.37598 1.00000
  Ir7 Ir 0.50000 0.00000 0.62402 1.00000
  Ir8 Ir 0.50000 0.00000 0.87452 1.00000
  Ir9 Ir 0.00000 0.50000 0.12548 1.00000
  Ir10 Ir 0.00000 0.50000 0.37598 1.00000
  Ir11 Ir 0.00000 0.50000 0.62402 1.00000
  Ir12 Ir 0.00000 0.50000 0.87452 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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