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Mn3Ir4

Alexandria ALEX

Alex-ID: agm005486909 · Space group: P6/mmm (#191)

Basic Information

Formula
Mn3Ir4
Alex-ID
agm005486909
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
92.25
ų
Cell a
4.6445
Å
Cell b
4.6445
Å
Cell c
4.9379
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Ir4
Mn
3.00 · 42.9%
Ir
4.00 · 57.1%

Energy & Stability

Energy above hull
0.3278
eV/atom
Formation energy
0.0999
eV/atom
Corrected total energy
-62.2534
eV
Raw total energy
-62.2534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6510
Total magnetisation
2.1845
μB

Additional Information

Prototype ID

A3B4_119_spg191

Decomposition

Mn3Ir5 Mn5Ir3

Computed at

2023-03-17 23:48:15.682381

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: agm005486909).

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 agm005486909
data_agm005486909
_cell_length_a     4.64454
_cell_length_b     4.64454
_cell_length_c     4.93792
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       92.24881
_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 0.50000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  Mn3 Mn 0.50000 0.00000 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.25327 1.00000
  Ir2 Ir 0.00000 0.00000 0.74673 1.00000
  Ir3 Ir 0.66667 0.33333 0.50000 1.00000
  Ir4 Ir 0.33333 0.66667 0.50000 1.00000
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