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Mn(AlNi4)2

Alexandria ALEX

Alex-ID: agm005969996 · Space group: C2/m (#12)

Basic Information

Formula
Mn(AlNi4)2
Alex-ID
agm005969996
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.88
ų
Cell a
3.6382
Å
Cell b
5.7099
Å
Cell c
6.6032
Å
α angle
106.64
°
β angle
105.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(AlNi4)2
Mn
1.00 · 9.1%
Al
2.00 · 18.2%
Ni
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0628
eV/atom
Formation energy
-0.2827
eV/atom
Corrected total energy
-66.0416
eV
Raw total energy
-66.0416
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
11.8029
Total magnetisation
5.0777
μB

Additional Information

Prototype ID

AB2C8_278_spg12

Decomposition

MnAlNi6 AlNi3 Mn3Ni5

Computed at

2023-09-24 12:21:03

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: agm005969996).

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 agm005969996
data_agm005969996
_cell_length_a     3.63820
_cell_length_b     5.70994
_cell_length_c     6.60320
_cell_angle_alpha  106.63887
_cell_angle_beta   105.99107
_cell_angle_gamma  90.00000
_cell_volume       125.88071
_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
  Al1 Al 0.22328 0.65404 0.44655 1.00000
  Al2 Al 0.77672 0.34596 0.55345 1.00000
  Ni1 Ni 0.59280 0.45746 0.18560 1.00000
  Ni2 Ni 0.32123 0.08873 0.64246 1.00000
  Ni3 Ni 0.13947 0.18729 0.27895 1.00000
  Ni4 Ni 0.04163 0.72353 0.08327 1.00000
  Ni5 Ni 0.86053 0.81271 0.72105 1.00000
  Ni6 Ni 0.67877 0.91127 0.35754 1.00000
  Ni7 Ni 0.40720 0.54254 0.81440 1.00000
  Ni8 Ni 0.95837 0.27647 0.91673 1.00000
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