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Mg3Si2

Alexandria ALEX

Alex-ID: agm003205682 · Space group: C2/c (#15)

Basic Information

Formula
Mg3Si2
Alex-ID
agm003205682
Elements
2
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
191.28
ų
Cell a
5.4382
Å
Cell b
5.4382
Å
Cell c
6.7007
Å
α angle
79.50
°
β angle
79.50
°
γ angle
84.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Si2
Mg
6.00 · 60.0%
Si
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0986
eV/atom
Formation energy
-0.0427
eV/atom
Corrected total energy
-31.6864
eV
Raw total energy
-31.6864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0979
eV
DOS at Fermi level
3.6422
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_159_spg15

Decomposition

Mg2Si Si

Computed at

2021-12-03 20:26:37.617468

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: agm003205682).

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 agm003205682
data_agm003205682
_cell_length_a     5.43820
_cell_length_b     5.43820
_cell_length_c     6.70075
_cell_angle_alpha  79.49734
_cell_angle_beta   79.49734
_cell_angle_gamma  84.95550
_cell_volume       191.27653
_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 0.64068 0.73058 0.51839 1.00000
  Mg2 Mg 0.35932 0.26942 0.48161 1.00000
  Mg3 Mg 0.84683 0.15317 0.75000 1.00000
  Mg4 Mg 0.15317 0.84683 0.25000 1.00000
  Mg5 Mg 0.26942 0.35932 0.98161 1.00000
  Mg6 Mg 0.73058 0.64068 0.01839 1.00000
  Si1 Si 0.33494 0.90167 0.83598 1.00000
  Si2 Si 0.66506 0.09833 0.16402 1.00000
  Si3 Si 0.09833 0.66506 0.66402 1.00000
  Si4 Si 0.90167 0.33494 0.33598 1.00000
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