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Mn2Ir3

Alexandria ALEX

Alex-ID: agm005505488 · Space group: Fdd2 (#43)

Basic Information

Formula
Mn2Ir3
Alex-ID
agm005505488
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
139.25
ų
Cell a
7.8625
Å
Cell b
6.8623
Å
Cell c
5.1173
Å
α angle
80.61
°
β angle
59.44
°
γ angle
39.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Ir3
Mn
4.00 · 40.0%
Ir
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1654
eV/atom
Formation energy
-0.0610
eV/atom
Corrected total energy
-90.4538
eV
Raw total energy
-90.4538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
10.3011
Total magnetisation
10.3281
μB

Additional Information

Prototype ID

A2B3_588_spg43

Decomposition

Mn3Ir5 Mn5Ir3

Computed at

2023-03-20 07:31:21.812032

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: agm005505488).

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 agm005505488
data_agm005505488
_cell_length_a     7.86246
_cell_length_b     6.86226
_cell_length_c     5.11728
_cell_angle_alpha  80.60987
_cell_angle_beta   59.43946
_cell_angle_gamma  39.95067
_cell_volume       139.25250
_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 0.20124 0.89473 0.35245 1.00000
  Mn2 Mn 0.55158 0.35245 0.89473 1.00000
  Mn3 Mn 0.35527 0.04876 0.69842 1.00000
  Mn4 Mn 0.89755 0.69842 0.04876 1.00000
  Ir1 Ir 0.73358 0.46134 0.36550 1.00000
  Ir2 Ir 0.43958 0.36550 0.46134 1.00000
  Ir3 Ir 0.78866 0.51642 0.81042 1.00000
  Ir4 Ir 0.88450 0.81042 0.51642 1.00000
  Ir5 Ir 0.07402 0.92598 0.92598 1.00000
  Ir6 Ir 0.32402 0.17598 0.17598 1.00000
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