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Mn2AlNi

Alexandria ALEX

Alex-ID: agm002788511 · Space group: I-42d (#122)

Basic Information

Formula
Mn2AlNi
Alex-ID
agm002788511
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
114.22
ų
Cell a
6.7187
Å
Cell b
6.7187
Å
Cell c
5.3826
Å
α angle
51.38
°
β angle
51.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2AlNi
Ni
2.00 · 25.0%
Mn
4.00 · 50.0%
Al
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6453
eV/atom
Formation energy
0.3188
eV/atom
Corrected total energy
-53.1864
eV
Raw total energy
-53.1864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8181
Total magnetisation
13.8204
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

AlNi Mn

Computed at

2017-01-03 18:47:54

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: agm002788511).

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 agm002788511
data_agm002788511
_cell_length_a     6.71874
_cell_length_b     6.71874
_cell_length_c     5.38264
_cell_angle_alpha  51.38298
_cell_angle_beta   51.38298
_cell_angle_gamma  90.00000
_cell_volume       114.21865
_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 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.75000 0.25000 0.50000 1.00000
  Mn1 Mn 0.65409 0.12500 0.25000 1.00000
  Mn2 Mn 0.09591 0.62500 0.25000 1.00000
  Mn3 Mn 0.37500 0.34591 0.75000 1.00000
  Mn4 Mn 0.87500 0.90409 0.75000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.25000 0.75000 0.50000 1.00000
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