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Mn2Ir

Alexandria ALEX

Alex-ID: agm005456419 · Space group: I4/mcm (#140)

Basic Information

Formula
Mn2Ir
Alex-ID
agm005456419
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
80.14
ų
Cell a
4.7174
Å
Cell b
4.7174
Å
Cell c
4.7174
Å
α angle
106.55
°
β angle
106.55
°
γ angle
115.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Ir
Mn
4.00 · 66.7%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4447
eV/atom
Formation energy
0.2233
eV/atom
Corrected total energy
-53.0606
eV
Raw total energy
-53.0606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
8.3575
Total magnetisation
2.9669
μB

Additional Information

Prototype ID

AB2_36_spg12

Decomposition

Mn3Ir Mn5Ir3

Computed at

2023-03-21 13:08:35.279829

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: agm005456419).

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 agm005456419
data_agm005456419
_cell_length_a     4.71742
_cell_length_b     4.71742
_cell_length_c     4.71742
_cell_angle_alpha  106.55152
_cell_angle_beta   106.55152
_cell_angle_gamma  115.48313
_cell_volume       80.14077
_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 0.62720 0.12720 0.75440 1.00000
  Mn2 Mn 0.12720 0.37280 0.50000 1.00000
  Mn3 Mn 0.87280 0.62720 0.50000 1.00000
  Mn4 Mn 0.37280 0.87280 0.24560 1.00000
  Ir1 Ir 0.75000 0.75000 0.00000 1.00000
  Ir2 Ir 0.25000 0.25000 0.00000 1.00000
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