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MnIr4

Alexandria ALEX

Alex-ID: agm005544548 · Space group: I4/mmm (#139)

Basic Information

Formula
MnIr4
Alex-ID
agm005544548
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
90.53
ų
Cell a
4.7061
Å
Cell b
5.2711
Å
Cell c
4.7061
Å
α angle
116.52
°
β angle
89.99
°
γ angle
116.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnIr4
Mn
1.00 · 20.0%
Ir
4.00 · 80.0%

Energy & Stability

Energy above hull
0.8002
eV/atom
Formation energy
0.6637
eV/atom
Corrected total energy
-41.2950
eV
Raw total energy
-41.2950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
5.8016
Total magnetisation
4.4671
μB

Additional Information

Prototype ID

AB4_42_spg12

Decomposition

MnIr3 MnIr7

Computed at

2023-05-29 00:32:37.447131

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: agm005544548).

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 agm005544548
data_agm005544548
_cell_length_a     4.70611
_cell_length_b     5.27109
_cell_length_c     4.70611
_cell_angle_alpha  116.51956
_cell_angle_beta   89.98767
_cell_angle_gamma  116.51968
_cell_volume       90.52927
_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 0.00000 1.00000
  Ir1 Ir 0.25000 0.50000 0.75000 1.00000
  Ir2 Ir 0.75000 0.50000 0.25000 1.00000
  Ir3 Ir 0.64884 0.29769 0.64884 1.00000
  Ir4 Ir 0.35116 0.70231 0.35116 1.00000
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