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MnIr

Alexandria ALEX

Alex-ID: agm004463530 · Space group: I-43m (#217)

Basic Information

Formula
MnIr
Alex-ID
agm004463530
Elements
2
Sites
16
Space group
I-43m (#217)
Crystal system
cubic
Volume
373.93
ų
Cell a
7.2044
Å
Cell b
7.2044
Å
Cell c
7.2044
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnIr
Mn
8.00 · 50.0%
Ir
8.00 · 50.0%

Energy & Stability

Energy above hull
1.4941
eV/atom
Formation energy
1.2623
eV/atom
Corrected total energy
-124.0485
eV
Raw total energy
-124.0485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.8441
Total magnetisation
-0.0031
μB

Additional Information

Prototype ID

AB_2161_spg217

Decomposition

Mn3Ir5 Mn5Ir3

Computed at

2022-05-30 08:59:21.382398

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: agm004463530).

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 agm004463530
data_agm004463530
_cell_length_a     7.20435
_cell_length_b     7.20435
_cell_length_c     7.20435
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       373.92542
_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 0.15163 0.15163 0.15163 1.00000
  Mn2 Mn 0.15163 0.84837 0.84837 1.00000
  Mn3 Mn 0.84837 0.15163 0.84837 1.00000
  Mn4 Mn 0.84837 0.84837 0.15163 1.00000
  Mn5 Mn 0.65163 0.65163 0.65163 1.00000
  Mn6 Mn 0.65163 0.34837 0.34837 1.00000
  Mn7 Mn 0.34837 0.65163 0.34837 1.00000
  Mn8 Mn 0.34837 0.34837 0.65163 1.00000
  Ir1 Ir 0.33187 0.33187 0.33187 1.00000
  Ir2 Ir 0.33187 0.66813 0.66813 1.00000
  Ir3 Ir 0.66813 0.33187 0.66813 1.00000
  Ir4 Ir 0.66813 0.66813 0.33187 1.00000
  Ir5 Ir 0.83187 0.83187 0.83187 1.00000
  Ir6 Ir 0.83187 0.16813 0.16813 1.00000
  Ir7 Ir 0.16813 0.83187 0.16813 1.00000
  Ir8 Ir 0.16813 0.16813 0.83187 1.00000
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