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MnNiIr

Alexandria ALEX

Alex-ID: agm005657062 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
MnNiIr
Alex-ID
agm005657062
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
78.02
ų
Cell a
4.0452
Å
Cell b
5.0033
Å
Cell c
4.3535
Å
α angle
90.00
°
β angle
117.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNiIr
Mn
2.00 · 33.3%
Ni
2.00 · 33.3%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2578
eV/atom
Formation energy
0.0642
eV/atom
Corrected total energy
-47.2439
eV
Raw total energy
-47.2439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
7.7307
Total magnetisation
6.4823
μB

Additional Information

Prototype ID

ABC_7930_spg63

Decomposition

MnNi3 Mn3NiIr4

Computed at

2023-06-17 20:35:22.223561

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: agm005657062).

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 agm005657062
data_agm005657062
_cell_length_a     4.04517
_cell_length_b     5.00330
_cell_length_c     4.35348
_cell_angle_alpha  89.99937
_cell_angle_beta   117.68375
_cell_angle_gamma  89.99999
_cell_volume       78.02437
_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 0.62776 0.75000 0.75552 1.00000
  Mn2 Mn 0.37224 0.25000 0.24448 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.30901 0.75000 0.11801 1.00000
  Ir2 Ir 0.69099 0.25000 0.88199 1.00000
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