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Mn2AlSi2Ni5

Alexandria ALEX

Alex-ID: agm005133172 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Mn2AlSi2Ni5
Alex-ID
agm005133172
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
242.10
ų
Cell a
3.5497
Å
Cell b
8.2585
Å
Cell c
8.2585
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2AlSi2Ni5
Mn
4.00 · 20.0%
Al
2.00 · 10.0%
Si
4.00 · 20.0%
Ni
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1267
eV/atom
Formation energy
-0.3490
eV/atom
Corrected total energy
-130.6811
eV
Raw total energy
-130.6811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.2054
Total magnetisation
13.9734
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Mn6Si7Ni16 Al3Ni5 MnSiNi Mn3Si

Computed at

2022-07-14 12:32:04.608821

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: agm005133172).

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 agm005133172
data_agm005133172
_cell_length_a     3.54970
_cell_length_b     8.25845
_cell_length_c     8.25845
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       242.09663
_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 0.67216 0.17216 1.00000
  Mn2 Mn 0.00000 0.32784 0.82784 1.00000
  Mn3 Mn 0.00000 0.17216 0.32784 1.00000
  Mn4 Mn 0.00000 0.82784 0.67216 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.00000 0.12539 0.62539 1.00000
  Si2 Si 0.00000 0.87461 0.37461 1.00000
  Si3 Si 0.00000 0.62539 0.87461 1.00000
  Si4 Si 0.00000 0.37461 0.12539 1.00000
  Ni1 Ni 0.50000 0.20381 0.07130 1.00000
  Ni2 Ni 0.50000 0.79619 0.92870 1.00000
  Ni3 Ni 0.50000 0.07130 0.79619 1.00000
  Ni4 Ni 0.50000 0.70381 0.42870 1.00000
  Ni5 Ni 0.50000 0.92870 0.20381 1.00000
  Ni6 Ni 0.50000 0.29619 0.57130 1.00000
  Ni7 Ni 0.50000 0.57130 0.70381 1.00000
  Ni8 Ni 0.50000 0.42870 0.29619 1.00000
  Ni9 Ni 0.50000 0.50000 0.00000 1.00000
  Ni10 Ni 0.50000 0.00000 0.50000 1.00000
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