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Mg2Al2SiNi2

Alexandria ALEX

Alex-ID: agm024090755 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Mg2Al2SiNi2
Alex-ID
agm024090755
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
106.78
ų
Cell a
5.0593
Å
Cell b
5.0593
Å
Cell c
6.6827
Å
α angle
65.47
°
β angle
65.47
°
γ angle
44.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Al2SiNi2
Mg
2.00 · 28.6%
Al
2.00 · 28.6%
Si
1.00 · 14.3%
Ni
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
-0.4152
eV/atom
Corrected total energy
-30.5771
eV
Raw total energy
-30.5771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0939
eV
DOS at Fermi level
2.3620
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_49_spg12

Decomposition

Mg3(SiNi)2 Al4Ni3 Mg2Si Mg

Computed at

2024-10-14 07:13:07.628342

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: agm024090755).

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 agm024090755
data_agm024090755
_cell_length_a     5.05931
_cell_length_b     5.05931
_cell_length_c     6.68266
_cell_angle_alpha  65.46958
_cell_angle_beta   65.46958
_cell_angle_gamma  44.29191
_cell_volume       106.77680
_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 0.34700 0.34700 0.29604 1.00000
  Mg2 Mg 0.65300 0.65300 0.70396 1.00000
  Al1 Al 0.13237 0.13237 0.05260 1.00000
  Al2 Al 0.86763 0.86763 0.94740 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.37567 0.37567 0.69340 1.00000
  Ni2 Ni 0.62433 0.62433 0.30660 1.00000
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