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MnAl5Ni2

Alexandria ALEX

Alex-ID: agm002134244 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
MnAl5Ni2
Alex-ID
agm002134244
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
106.57
ų
Cell a
3.8965
Å
Cell b
3.8965
Å
Cell c
7.5453
Å
α angle
105.03
°
β angle
105.03
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAl5Ni2
Ni
2.00 · 25.0%
Mn
1.00 · 12.5%
Al
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0760
eV/atom
Formation energy
-0.4066
eV/atom
Corrected total energy
-42.7179
eV
Raw total energy
-42.7179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
3.0791
Total magnetisation
2.3495
μB

Additional Information

Prototype ID

AB2C5_14_spg139

Decomposition

MnAl Al3Ni2 Mn4Al11

Computed at

2018-05-26 21:54:26

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: agm002134244).

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 agm002134244
data_agm002134244
_cell_length_a     3.89646
_cell_length_b     3.89646
_cell_length_c     7.54530
_cell_angle_alpha  105.02997
_cell_angle_beta   105.02997
_cell_angle_gamma  90.01569
_cell_volume       106.57173
_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
  Ni1 Ni 0.24770 0.24770 0.49574 1.00000
  Ni2 Ni 0.75230 0.75230 0.50426 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.13893 0.63865 0.27801 1.00000
  Al2 Al 0.86107 0.36135 0.72199 1.00000
  Al3 Al 0.63865 0.13893 0.27801 1.00000
  Al4 Al 0.36135 0.86107 0.72199 1.00000
  Al5 Al 0.50000 0.50000 0.00000 1.00000
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