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MnNb2Al5Ir2

Alexandria ALEX

Alex-ID: agm005142940 · Space group: P4/mbm (#127)

Basic Information

Formula
MnNb2Al5Ir2
Alex-ID
agm005142940
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
322.47
ų
Cell a
3.9494
Å
Cell b
9.0359
Å
Cell c
9.0359
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNb2Al5Ir2
Mn
2.00 · 10.0%
Nb
4.00 · 20.0%
Al
10.00 · 50.0%
Ir
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2284
eV/atom
Formation energy
-0.4134
eV/atom
Corrected total energy
-139.7859
eV
Raw total energy
-139.7859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8376
Total magnetisation
6.2221
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Mn(Al2Ir)2 Mn8Nb3Al Mn2Al Nb2Al3Ir

Computed at

2022-07-14 11:26:24.186915

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: agm005142940).

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 agm005142940
data_agm005142940
_cell_length_a     3.94944
_cell_length_b     9.03595
_cell_length_c     9.03595
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       322.46509
_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
  Mn2 Mn 0.00000 0.50000 0.50000 1.00000
  Nb1 Nb 0.00000 0.67841 0.17841 1.00000
  Nb2 Nb 0.00000 0.32159 0.82159 1.00000
  Nb3 Nb 0.00000 0.17841 0.32159 1.00000
  Nb4 Nb 0.00000 0.82159 0.67841 1.00000
  Al1 Al 0.50000 0.20243 0.06140 1.00000
  Al2 Al 0.50000 0.79757 0.93860 1.00000
  Al3 Al 0.50000 0.06140 0.79757 1.00000
  Al4 Al 0.50000 0.70243 0.43860 1.00000
  Al5 Al 0.50000 0.93860 0.20243 1.00000
  Al6 Al 0.50000 0.29757 0.56140 1.00000
  Al7 Al 0.50000 0.56140 0.70243 1.00000
  Al8 Al 0.50000 0.43860 0.29757 1.00000
  Al9 Al 0.50000 0.50000 0.00000 1.00000
  Al10 Al 0.50000 0.00000 0.50000 1.00000
  Ir1 Ir 0.00000 0.12092 0.62092 1.00000
  Ir2 Ir 0.00000 0.87908 0.37908 1.00000
  Ir3 Ir 0.00000 0.62092 0.87908 1.00000
  Ir4 Ir 0.00000 0.37908 0.12092 1.00000
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