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Mg2AlSi2Ni5

Alexandria ALEX

Alex-ID: agm005133161 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Mg2AlSi2Ni5
Alex-ID
agm005133161
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
264.12
ų
Cell a
3.1696
Å
Cell b
9.1284
Å
Cell c
9.1284
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2AlSi2Ni5
Mg
4.00 · 20.0%
Al
2.00 · 10.0%
Si
4.00 · 20.0%
Ni
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1163
eV/atom
Formation energy
-0.4257
eV/atom
Corrected total energy
-101.9153
eV
Raw total energy
-101.9153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0292
eV
DOS at Fermi level
8.8182
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Mg3(SiNi)2 AlNi Mg6Si7Ni16

Computed at

2022-07-14 22:42:44.922972

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: agm005133161).

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 agm005133161
data_agm005133161
_cell_length_a     3.16964
_cell_length_b     9.12839
_cell_length_c     9.12839
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       264.11806
_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
  Mg1 Mg 0.00000 0.67330 0.17330 1.00000
  Mg2 Mg 0.00000 0.32670 0.82670 1.00000
  Mg3 Mg 0.00000 0.17330 0.32670 1.00000
  Mg4 Mg 0.00000 0.82670 0.67330 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 0.12582 0.62582 1.00000
  Si2 Si 0.00000 0.87418 0.37418 1.00000
  Si3 Si 0.00000 0.62582 0.87418 1.00000
  Si4 Si 0.00000 0.37418 0.12582 1.00000
  Ni1 Ni 0.50000 0.20573 0.06430 1.00000
  Ni2 Ni 0.50000 0.79427 0.93570 1.00000
  Ni3 Ni 0.50000 0.06430 0.79427 1.00000
  Ni4 Ni 0.50000 0.70573 0.43570 1.00000
  Ni5 Ni 0.50000 0.93570 0.20573 1.00000
  Ni6 Ni 0.50000 0.29427 0.56430 1.00000
  Ni7 Ni 0.50000 0.56430 0.70573 1.00000
  Ni8 Ni 0.50000 0.43570 0.29427 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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