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Mn(AlNi2)2

Alexandria ALEX

Alex-ID: agm005992445 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn(AlNi2)2
Alex-ID
agm005992445
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
90.97
ų
Cell a
4.9867
Å
Cell b
4.9867
Å
Cell c
4.9867
Å
α angle
94.83
°
β angle
117.25
°
γ angle
117.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(AlNi2)2
Ni
4.00 · 57.1%
Mn
1.00 · 14.3%
Al
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2304
eV/atom
Formation energy
-0.2188
eV/atom
Corrected total energy
-41.3276
eV
Raw total energy
-41.3276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0365
eV
DOS at Fermi level
3.7120
Total magnetisation
4.2628
μB

Additional Information

Prototype ID

AB2C4_908_spg139

Decomposition

Al3Ni5 MnAlNi2 Mn3Ni5

Computed at

2023-08-28 15:51:53

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: agm005992445).

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 agm005992445
data_agm005992445
_cell_length_a     4.98665
_cell_length_b     4.98665
_cell_length_c     4.98665
_cell_angle_alpha  94.82733
_cell_angle_beta   117.25318
_cell_angle_gamma  117.25320
_cell_volume       90.97348
_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 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
  Ni4 Ni 0.00000 0.50000 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.50000 0.00000 0.50000 1.00000
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