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Mn(NiIr2)2

Alexandria ALEX

Alex-ID: agm005963326 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Mn(NiIr2)2
Alex-ID
agm005963326
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
94.55
ų
Cell a
2.6838
Å
Cell b
2.6798
Å
Cell c
13.2148
Å
α angle
90.00
°
β angle
95.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(NiIr2)2
Mn
1.00 · 14.3%
Ni
2.00 · 28.6%
Ir
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1781
eV/atom
Formation energy
0.0683
eV/atom
Corrected total energy
-55.7035
eV
Raw total energy
-55.7035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
10.4033
Total magnetisation
0.4265
μB

Additional Information

Prototype ID

AB2C4_937_spg65

Decomposition

NiIr Mn3NiIr4 MnIr3

Computed at

2023-10-13 20:18:15

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: agm005963326).

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 agm005963326
data_agm005963326
_cell_length_a     2.68382
_cell_length_b     2.67976
_cell_length_c     13.21476
_cell_angle_alpha  90.00000
_cell_angle_beta   95.82822
_cell_angle_gamma  90.00000
_cell_volume       94.54914
_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 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.78871 0.50000 0.57741 1.00000
  Ni2 Ni 0.21129 0.50000 0.42259 1.00000
  Ir1 Ir 0.93037 0.50000 0.86075 1.00000
  Ir2 Ir 0.64446 0.00000 0.28892 1.00000
  Ir3 Ir 0.06963 0.50000 0.13925 1.00000
  Ir4 Ir 0.35554 0.00000 0.71108 1.00000
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