Navigation

HEAS Data Platform · Materials Science Database

Mg3(Si2Ni)2

Alexandria ALEX

Alex-ID: agm005646988 · Space group: C2/m (#12)

Basic Information

Formula
Mg3(Si2Ni)2
Alex-ID
agm005646988
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
141.56
ų
Cell a
4.0603
Å
Cell b
5.2547
Å
Cell c
7.4706
Å
α angle
104.41
°
β angle
90.00
°
γ angle
112.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3(Si2Ni)2
Mg
3.00 · 33.3%
Si
4.00 · 44.4%
Ni
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0613
eV/atom
Formation energy
-0.2574
eV/atom
Corrected total energy
-40.3601
eV
Raw total energy
-40.3601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2247
eV
DOS at Fermi level
3.1540
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_938_spg5

Decomposition

MgSiNi Mg2Si Si

Computed at

2023-06-27 10:22:05.504915

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: agm005646988).

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 agm005646988
data_agm005646988
_cell_length_a     4.06029
_cell_length_b     5.25473
_cell_length_c     7.47056
_cell_angle_alpha  104.40937
_cell_angle_beta   90.00000
_cell_angle_gamma  112.72736
_cell_volume       141.56214
_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 0.61737 0.23475 0.69135 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Mg3 Mg 0.38263 0.76525 0.30865 1.00000
  Si1 Si 0.72475 0.44950 0.07594 1.00000
  Si2 Si 0.27525 0.55050 0.92406 1.00000
  Si3 Si 0.90663 0.81326 0.58435 1.00000
  Si4 Si 0.09337 0.18674 0.41565 1.00000
  Ni1 Ni 0.68448 0.36895 0.36133 1.00000
  Ni2 Ni 0.31552 0.63105 0.63867 1.00000
Get direct link