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Mg3Si2

Alexandria ALEX

Alex-ID: agm005506079 · Space group: C2/m (#12)

Basic Information

Formula
Mg3Si2
Alex-ID
agm005506079
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
203.42
ų
Cell a
7.8999
Å
Cell b
7.8999
Å
Cell c
7.2541
Å
α angle
87.55
°
β angle
87.55
°
γ angle
26.73
°

Composition

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

Energy & Stability

Energy above hull
0.2065
eV/atom
Formation energy
0.0652
eV/atom
Corrected total energy
-30.6080
eV
Raw total energy
-30.6080
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0493
eV
DOS at Fermi level
3.5320
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_546_spg12

Decomposition

Mg2Si Si

Computed at

2023-03-20 07:18:37.936059

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: agm005506079).

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 agm005506079
data_agm005506079
_cell_length_a     7.89993
_cell_length_b     7.89993
_cell_length_c     7.25408
_cell_angle_alpha  87.55040
_cell_angle_beta   87.55040
_cell_angle_gamma  26.72878
_cell_volume       203.42166
_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 0.49936 0.49936 0.74643 1.00000
  Mg2 Mg 0.50064 0.50064 0.25357 1.00000
  Mg3 Mg 0.86464 0.86464 0.03219 1.00000
  Mg4 Mg 0.13536 0.13536 0.96781 1.00000
  Mg5 Mg 0.31036 0.31036 0.37251 1.00000
  Mg6 Mg 0.68964 0.68964 0.62749 1.00000
  Si1 Si 0.30453 0.30453 0.77680 1.00000
  Si2 Si 0.69547 0.69547 0.22320 1.00000
  Si3 Si 0.88140 0.88140 0.61560 1.00000
  Si4 Si 0.11860 0.11860 0.38440 1.00000
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